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ASINEX-ZINC00625138

 MMsINC code: MMs00142304
Type: Neutral
Formula: C17H13Cl2NOS
SMILES:   Clc1c2c(sc1C(=O)Nc1ccc(cc1C)C)cc(Cl)cc2
InChI:   InChI=1/C17H13Cl2NOS/c1-9-3-6-13(10(2)7-9)20-17(21)16-15(19)12-5-4-11(18)8-14(12)22-16/h3-8H,1-2H3,(H,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.8068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.269 g/mol  logS: -7.11119  SlogP: 6.07724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0137558  Sterimol/B1: 2.66167  Sterimol/B2: 2.77471  Sterimol/B3: 4.11945
  Sterimol/B4: 5.27812  Sterimol/L: 18.2212 
 
 Surface and Volume Properties
  Accessible surface: 571.281  Positive charged surface: 239.42  Negative charged surface: 327.025  Volume: 305.125
  Hydrophobic surface: 544.53  Hydrophilic surface: 26.751
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.