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PUBCHEM-ZINC06535711

 MMsINC code: MMs03786724
Type: Neutral
Formula: C12H10ClN5S
SMILES:   Clc1ccc(cc1)CSC=1N=C2N=CN=C(N)C2N=1
InChI:   InChI=1/C12H10ClN5S/c13-8-3-1-7(2-4-8)5-19-12-17-9-10(14)15-6-16-11(9)18-12/h1-4,6,9H,5H2,(H2,14,15,16,17,18)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=32.6881 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.766 g/mol  logS: -5.1541  SlogP: 2.3754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.056819  Sterimol/B1: 2.18238  Sterimol/B2: 2.73469  Sterimol/B3: 3.91154
  Sterimol/B4: 4.8805  Sterimol/L: 17.178 
 
 Surface and Volume Properties
  Accessible surface: 501.931  Positive charged surface: 269.752  Negative charged surface: 232.179  Volume: 248
  Hydrophobic surface: 277.913  Hydrophilic surface: 224.018
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.