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ASINEX-ZINC00806842

 MMsINC code: MMs00173096
Type: Neutral
Formula: C18H14ClN3O2S
SMILES:   Clc1ccc(N2CC(CC2=O)C(=O)Nc2sc3c(n2)cccc3)cc1
InChI:   InChI=1/C18H14ClN3O2S/c19-12-5-7-13(8-6-12)22-10-11(9-16(22)23)17(24)21-18-20-14-3-1-2-4-15(14)25-18/h1-8,11H,9-10H2,(H,20,21,24)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=61.9643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.848 g/mol  logS: -5.28579  SlogP: 3.9413  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0167637  Sterimol/B1: 2.5265  Sterimol/B2: 3.49082  Sterimol/B3: 4.1979
  Sterimol/B4: 4.4432  Sterimol/L: 20.6378 
 
 Surface and Volume Properties
  Accessible surface: 598.723  Positive charged surface: 300.035  Negative charged surface: 298.688  Volume: 322.125
  Hydrophobic surface: 487.583  Hydrophilic surface: 111.14
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.