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CHEMBRIDGE-ZINC01022787

 MMsINC code: MMs00652342
Type: Neutral
Formula: C17H13Cl2N3O2S
SMILES:   Clc1cc(Cl)ccc1COc1ccccc1\C=N\N=C/1\SCC(=O)N\1
InChI:   InChI=1/C17H13Cl2N3O2S/c18-13-6-5-12(14(19)7-13)9-24-15-4-2-1-3-11(15)8-20-22-17-21-16(23)10-25-17/h1-8H,9-10H2,(H,21,22,23)/b20-8+

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Potential Energy
Epot(MMFF94)=56.8887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.282 g/mol  logS: -6.73587  SlogP: 4.3917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00562836  Sterimol/B1: 2.323  Sterimol/B2: 2.55586  Sterimol/B3: 2.66799
  Sterimol/B4: 10.2328  Sterimol/L: 17.5137 
 
 Surface and Volume Properties
  Accessible surface: 628.002  Positive charged surface: 270.808  Negative charged surface: 357.194  Volume: 331.25
  Hydrophobic surface: 458.064  Hydrophilic surface: 169.938
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.