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ANALYTICONDISCOVERY-ZINC04277851
MMsINC code: MMs00035389
Type:
Neutral
Formula:
C
2
2
H
3
2
N
4
O
5
S
SMILES:
S(=O)(=O)(N1CC(N(CC1)C(=O)C)C(=O)NC(CC1CCCCC1)C(=O)N)c1ccccc
1
InChI:
InChI=1/C22H32N4O5S/c1-16(27)26-13-12-25(32(30,31)18-10-6-3-7-11-18)15-20(26)22(29)24-19(21(23)28)14-17-8-4-2-5-9-17/h3,6-7,10-11,17,19-20H,2,4-5,8-9,12-15H2,1H3,(H2,23,28)(H,24,29)/t19-,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)=125.326 kcal/mol
MOE's Descriptors
Physical Properties
Molecular Weight: 464.587 g/mol
logS: -4.97539
SlogP: 0.8485
Reactive groups: 0
Topological Properties
Globularity: 0.0673101
Sterimol/B1: 2.13922
Sterimol/B2: 2.30645
Sterimol/B3: 5.67696
Sterimol/B4: 9.98768
Sterimol/L: 18.6479
Surface and Volume Properties
Accessible surface: 706.219
Positive charged surface: 468.515
Negative charged surface: 237.703
Volume: 428.875
Hydrophobic surface: 529.253
Hydrophilic surface: 176.966
Pharmacophoric Properties
Hydrogen bond donors: 2
Hydrogen bond acceptors: 5
Acid groups: 0
Basic groups: 0
Chiral centers: 2
Drug- and Lead-like Properties
Lipinski's drug-like rule: 1
Violations of Lipinski's rule: 0
Oprea's lead like rule: 0
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Ions/Tautomers related molecules
: no related molecules available.