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PUBCHEM-ZINC06535716

 MMsINC code: MMs03786728
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-/m0/s1

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Potential Energy
Epot(MMFF94)=32.6736 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: 0.0568785  Sterimol/B1: 2.33637  Sterimol/B2: 3.09228  Sterimol/B3: 3.75944
  Sterimol/B4: 4.51655  Sterimol/L: 17.1774 
 
 Surface and Volume Properties
  Accessible surface: 500.301  Positive charged surface: 269.604  Negative charged surface: 230.696  Volume: 248.125
  Hydrophobic surface: 278.09  Hydrophilic surface: 222.211
 
 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.