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ENAMINE-ZINC03295690

 MMsINC code: MMs01355717
Type: Neutral
Formula: C15H14ClN5OS2
SMILES:   Clc1ccc(cc1)-c1nnc(SCC(=O)NCc2sccc2)n1N
InChI:   InChI=1/C15H14ClN5OS2/c16-11-5-3-10(4-6-11)14-19-20-15(21(14)17)24-9-13(22)18-8-12-2-1-7-23-12/h1-7H,8-9,17H2,(H,18,22)

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Potential Energy
Epot(MMFF94)=68.3342 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.896 g/mol  logS: -6.75354  SlogP: 3.0487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0146069  Sterimol/B1: 2.63259  Sterimol/B2: 3.16504  Sterimol/B3: 4.5119
  Sterimol/B4: 5.2775  Sterimol/L: 21.7186 
 
 Surface and Volume Properties
  Accessible surface: 626.267  Positive charged surface: 287.522  Negative charged surface: 338.746  Volume: 323.5
  Hydrophobic surface: 447.327  Hydrophilic surface: 178.94
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.