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ANALYTICONDISCOVERY-ZINC04151697
MMsINC code: MMs00029466
Type:
Neutral
Formula:
C
2
3
H
3
4
N
4
O
5
S
2
SMILES:
S(C)c1cc(NC(=O)N2CCC(NC(=O)CSC)CC2C(=O)NC(C(C)C)C(OC)=O)ccc1
InChI:
InChI=1/C23H34N4O5S2/c1-14(2)20(22(30)32-3)26-21(29)18-12-16(24-19(28)13-33-4)9-10-27(18)23(31)25-15-7-6-8-17(11-15)34-5/h6-8,11,14,16,18,20H,9-10,12-13H2,1-5H3,(H,24,28)(H,25,31)(H,26,29)/t16-,18-,20+/m0/s1
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Drug Similarity
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Similarity to PDB ligands
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Potential Energy
Epot(MMFF94)=155.621 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 510.68 g/mol
logS: -5.37192
SlogP: 2.5664
Reactive groups: 0
Topological Properties
Globularity: 0.137848
Sterimol/B1: 2.27154
Sterimol/B2: 4.6121
Sterimol/B3: 7.34498
Sterimol/B4: 10.7198
Sterimol/L: 20.5057
Surface and Volume Properties
Accessible surface: 830.597
Positive charged surface: 538.657
Negative charged surface: 291.94
Volume: 473
Hydrophobic surface: 608.549
Hydrophilic surface: 222.048
Pharmacophoric Properties
Hydrogen bond donors: 3
Hydrogen bond acceptors: 4
Acid groups: 0
Basic groups: 0
Chiral centers: 3
Drug- and Lead-like Properties
Lipinski's drug-like rule: 1
Violations of Lipinski's rule: 1
Oprea's lead like rule: 0
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Ions/Tautomers related molecules
: no related molecules available.