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ANALYTICONDISCOVERY-ZINC04222245
MMsINC code: MMs00030674
Type:
Neutral
Formula:
C
2
4
H
3
0
N
4
O
3
S
SMILES:
s1cccc1-c1cc2c(NC(=O)C3N(CCC(NC(=O)C(NC)CC(C)C)C3)C2=O)cc1
InChI:
InChI=1/C24H30N4O3S/c1-14(2)11-19(25-3)22(29)26-16-8-9-28-20(13-16)23(30)27-18-7-6-15(12-17(18)24(28)31)21-5-4-10-32-21/h4-7,10,12,14,16,19-20,25H,8-9,11,13H2,1-3H3,(H,26,29)(H,27,30)/t16-,19-,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)=117.229 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 454.595 g/mol
logS: -5.87619
SlogP: 3.0907
Reactive groups: 0
Topological Properties
Globularity: 0.0518193
Sterimol/B1: 2.26112
Sterimol/B2: 3.80419
Sterimol/B3: 4.22674
Sterimol/B4: 7.37949
Sterimol/L: 21.8063
Surface and Volume Properties
Accessible surface: 743.874
Positive charged surface: 467.772
Negative charged surface: 276.102
Volume: 431
Hydrophobic surface: 569.654
Hydrophilic surface: 174.22
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: 0
Oprea's lead like rule: 1
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Ions/Tautomers related molecules
: no related molecules available.