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OTAVA-ZINC01287016

 MMsINC code: MMs02560109
Type: Neutral
Formula: C16H18ClN3O3S
SMILES:   Clc1ccc(SCC(=O)NC=2N(CC(C)C)C(=O)NC(=O)C=2)cc1
InChI:   InChI=1/C16H18ClN3O3S/c1-10(2)8-20-13(7-14(21)19-16(20)23)18-15(22)9-24-12-5-3-11(17)4-6-12/h3-7,10H,8-9H2,1-2H3,(H,18,22)(H,19,21,23)

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Potential Energy
Epot(MMFF94)=42.0856 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.857 g/mol  logS: -5.11517  SlogP: 2.5975  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0725073  Sterimol/B1: 2.30212  Sterimol/B2: 2.78987  Sterimol/B3: 4.1411
  Sterimol/B4: 8.90458  Sterimol/L: 17.0963 
 
 Surface and Volume Properties
  Accessible surface: 591.062  Positive charged surface: 293.303  Negative charged surface: 297.759  Volume: 321.125
  Hydrophobic surface: 372.856  Hydrophilic surface: 218.206
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.