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ENAMINE-ZINC05938215

 MMsINC code: MMs01647245
Type: Neutral
Formula: C15H11Cl2N3OS2
SMILES:   Clc1cc(NC(=O)C(Sc2ncnc3sccc23)C)cc(Cl)c1
InChI:   InChI=1/C15H11Cl2N3OS2/c1-8(13(21)20-11-5-9(16)4-10(17)6-11)23-15-12-2-3-22-14(12)18-7-19-15/h2-8H,1H3,(H,20,21)/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=66.6354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.311 g/mol  logS: -7.67755  SlogP: 5.1174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0593807  Sterimol/B1: 2.31202  Sterimol/B2: 3.42713  Sterimol/B3: 5.9946
  Sterimol/B4: 6.00935  Sterimol/L: 17.7063 
 
 Surface and Volume Properties
  Accessible surface: 587.101  Positive charged surface: 234.346  Negative charged surface: 346.54  Volume: 311.25
  Hydrophobic surface: 443.668  Hydrophilic surface: 143.433
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.