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ENAMINE-ZINC05266773

 MMsINC code: MMs01605432
Type: Neutral
Formula: C13H10ClN2S+
SMILES:   Cl\C(=C\c1ccsc1)\c1[nH+]c2c([nH]1)cccc2
InChI:   InChI=1/C13H9ClN2S/c14-10(7-9-5-6-17-8-9)13-15-11-3-1-2-4-12(11)16-13/h1-8H,(H,15,16)/p+1/b10-7-

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Potential Energy
Epot(MMFF94)=34.5462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.756 g/mol  logS: -4.34387  SlogP: 3.7804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0263755  Sterimol/B1: 2.69942  Sterimol/B2: 3.38626  Sterimol/B3: 4.16114
  Sterimol/B4: 4.35788  Sterimol/L: 15.4062 
 
 Surface and Volume Properties
  Accessible surface: 467.236  Positive charged surface: 216.985  Negative charged surface: 250.25  Volume: 235.25
  Hydrophobic surface: 403.25  Hydrophilic surface: 63.986
 
 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


MMs01605433
ENAMINE-ZINC05266773