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CHEMBRIDGE-ZINC04304715

 MMsINC code: MMs00767766
Type: Neutral
Formula: C12H9ClN4O2S
SMILES:   Clc1ccc(NC(=O)CC2Sc3n(ncn3)C2=O)cc1
InChI:   InChI=1/C12H9ClN4O2S/c13-7-1-3-8(4-2-7)16-10(18)5-9-11(19)17-12(20-9)14-6-15-17/h1-4,6,9H,5H2,(H,16,18)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=76.0775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.749 g/mol  logS: -4.64932  SlogP: 2.0748  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0600954  Sterimol/B1: 2.91783  Sterimol/B2: 3.75748  Sterimol/B3: 3.92293
  Sterimol/B4: 4.83442  Sterimol/L: 17.4862 
 
 Surface and Volume Properties
  Accessible surface: 500.753  Positive charged surface: 238.391  Negative charged surface: 262.362  Volume: 248.5
  Hydrophobic surface: 286.428  Hydrophilic surface: 214.325
 
 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.