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ASINEX-ZINC00616679

 MMsINC code: MMs00141265
Type: Neutral
Formula: C11H10ClN3OS
SMILES:   Clc1ccc(cc1)-c1nc(SC)n(n1)C(=O)C
InChI:   InChI=1/C11H10ClN3OS/c1-7(16)15-11(17-2)13-10(14-15)8-3-5-9(12)6-4-8/h3-6H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.74 g/mol  logS: -5.31515  SlogP: 2.9805  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0129847  Sterimol/B1: 1.969  Sterimol/B2: 2.37528  Sterimol/B3: 2.37675
  Sterimol/B4: 8.61591  Sterimol/L: 14.0971 
 
 Surface and Volume Properties
  Accessible surface: 474.714  Positive charged surface: 224.546  Negative charged surface: 250.168  Volume: 233.125
  Hydrophobic surface: 374.062  Hydrophilic surface: 100.652
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.