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CHEMBRIDGE-ZINC02845908

 MMsINC code: MMs00725830
Type: Neutral
Formula: C13H10ClN5OS3
SMILES:   Clc1ccc(cc1)-c1snc(n1)NC(=O)CSc1sc(nn1)C
InChI:   InChI=1/C13H10ClN5OS3/c1-7-17-18-13(22-7)21-6-10(20)15-12-16-11(23-19-12)8-2-4-9(14)5-3-8/h2-5H,6H2,1H3,(H,15,19,20)

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Potential Energy
Epot(MMFF94)=50.2277 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.908 g/mol  logS: -7.69137  SlogP: 3.74922  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00296985  Sterimol/B1: 2.37576  Sterimol/B2: 2.51195  Sterimol/B3: 3.55676
  Sterimol/B4: 5.38689  Sterimol/L: 21.9853 
 
 Surface and Volume Properties
  Accessible surface: 609.715  Positive charged surface: 292.254  Negative charged surface: 317.461  Volume: 306.375
  Hydrophobic surface: 431.074  Hydrophilic surface: 178.641
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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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Ions/Tautomers related molecules: no related molecules available.