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ENAMINE-ZINC03239047

 MMsINC code: MMs01323660
Type: Neutral
Formula: C10H7Cl2N3OS2
SMILES:   Clc1cc(ccc1Cl)C(=O)CSc1sc(nn1)N
InChI:   InChI=1/C10H7Cl2N3OS2/c11-6-2-1-5(3-7(6)12)8(16)4-17-10-15-14-9(13)18-10/h1-3H,4H2,(H2,13,14)

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Potential Energy
Epot(MMFF94)=40.3679 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.224 g/mol  logS: -6.23494  SlogP: 3.4021  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00381798  Sterimol/B1: 2.37418  Sterimol/B2: 2.37493  Sterimol/B3: 3.06359
  Sterimol/B4: 6.55622  Sterimol/L: 16.8564 
 
 Surface and Volume Properties
  Accessible surface: 498.346  Positive charged surface: 178.366  Negative charged surface: 319.98  Volume: 247.25
  Hydrophobic surface: 301.881  Hydrophilic surface: 196.465
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.