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IBS-ZINC00551976

 MMsINC code: MMs01754367
Type: Neutral
Formula: C13H8ClN3OS
SMILES:   Clc1nc2c(cccc2)c(c1)C(=O)Nc1sccn1
InChI:   InChI=1/C13H8ClN3OS/c14-11-7-9(8-3-1-2-4-10(8)16-11)12(18)17-13-15-5-6-19-13/h1-7H,(H,15,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.3828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.746 g/mol  logS: -4.46033  SlogP: 3.597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000388007  Sterimol/B1: 2.14308  Sterimol/B2: 2.32969  Sterimol/B3: 2.56433
  Sterimol/B4: 8.60948  Sterimol/L: 14.4649 
 
 Surface and Volume Properties
  Accessible surface: 474.646  Positive charged surface: 212.512  Negative charged surface: 256.598  Volume: 242.625
  Hydrophobic surface: 386.477  Hydrophilic surface: 88.169
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.