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CHEMBRIDGE-ZINC00433045

 MMsINC code: MMs00613274
Type: Neutral
Formula: C11H8ClN2S+
SMILES:   Clc1cc(ccc1)-c1[nH+]c2SC=Cn2c1
InChI:   InChI=1/C11H7ClN2S/c12-9-3-1-2-8(6-9)10-7-14-4-5-15-11(14)13-10/h1-7H/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.5201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.718 g/mol  logS: -4.20378  SlogP: 3.1565  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0130204  Sterimol/B1: 2.097  Sterimol/B2: 2.69389  Sterimol/B3: 2.96822
  Sterimol/B4: 5.87652  Sterimol/L: 13.7006 
 
 Surface and Volume Properties
  Accessible surface: 420.19  Positive charged surface: 210.067  Negative charged surface: 210.123  Volume: 207.25
  Hydrophobic surface: 342.772  Hydrophilic surface: 77.418
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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


MMs00613275
CHEMBRIDGE-ZINC00433045