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PUBCHEM-ZINC06535674

 MMsINC code: MMs03786693
Type: Neutral
Formula: C12H10ClN5S
SMILES:   Clc1ccc(cc1)CSC1=NC(=NC2=NC=NC12)N
InChI:   InChI=1/C12H10ClN5S/c13-8-3-1-7(2-4-8)5-19-11-9-10(16-6-15-9)17-12(14)18-11/h1-4,6,9H,5H2,(H2,14,15,16,17)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=23.2905 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: 0.0787874  Sterimol/B1: 2.38238  Sterimol/B2: 4.22141  Sterimol/B3: 4.53257
  Sterimol/B4: 5.79673  Sterimol/L: 15.3114 
 
 Surface and Volume Properties
  Accessible surface: 499.255  Positive charged surface: 275.639  Negative charged surface: 223.616  Volume: 248.625
  Hydrophobic surface: 277.475  Hydrophilic surface: 221.78
 
 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.