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ASINEX-ZINC00675088

 MMsINC code: MMs00147958
Type: Neutral
Formula: C18H15ClN2O3S
SMILES:   Clc1c2c(sc1C(=O)Nc1ccc(NC(=O)C)cc1)cc(OC)cc2
InChI:   InChI=1/C18H15ClN2O3S/c1-10(22)20-11-3-5-12(6-4-11)21-18(23)17-16(19)14-8-7-13(24-2)9-15(14)25-17/h3-9H,1-2H3,(H,20,22)(H,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.848 g/mol  logS: -6.00234  SlogP: 4.774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00940194  Sterimol/B1: 2.683  Sterimol/B2: 3.10092  Sterimol/B3: 4.01152
  Sterimol/B4: 4.81313  Sterimol/L: 21.4943 
 
 Surface and Volume Properties
  Accessible surface: 605.146  Positive charged surface: 331.335  Negative charged surface: 268.7  Volume: 326.875
  Hydrophobic surface: 511.532  Hydrophilic surface: 93.614
 
 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.