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PUBCHEM-ZINC00337033

 MMsINC code: MMs02658092
Type: Neutral
Formula: C10H6ClN3OS
SMILES:   Clc1ccc(cc1)-c1nc2SCC(=O)n2n1
InChI:   InChI=1/C10H6ClN3OS/c11-7-3-1-6(2-4-7)9-12-10-14(13-9)8(15)5-16-10/h1-4H,5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.9163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.697 g/mol  logS: -5.45663  SlogP: 2.3444  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0064689  Sterimol/B1: 2.38021  Sterimol/B2: 2.3829  Sterimol/B3: 2.71236
  Sterimol/B4: 5.01863  Sterimol/L: 14.6107 
 
 Surface and Volume Properties
  Accessible surface: 419.625  Positive charged surface: 174.057  Negative charged surface: 245.569  Volume: 205.75
  Hydrophobic surface: 268.524  Hydrophilic surface: 151.101
 
 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.