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ENAMINE-ZINC05266773

 MMsINC code: MMs01605433
Type: Tautomer
Formula: C13H9ClN2S
SMILES:   Cl\C(=C\c1ccsc1)\c1[nH]c2c(n1)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)/b10-7-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.748 g/mol  logS: -4.36826  SlogP: 4.3613  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0088056  Sterimol/B1: 2.46643  Sterimol/B2: 2.58561  Sterimol/B3: 3.61536
  Sterimol/B4: 4.43615  Sterimol/L: 15.4055 
 
 Surface and Volume Properties
  Accessible surface: 452.01  Positive charged surface: 194.674  Negative charged surface: 257.336  Volume: 232
  Hydrophobic surface: 417.682  Hydrophilic surface: 34.328
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs01605432
ENAMINE-ZINC05266773