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ENAMINE-ZINC03221073

 MMsINC code: MMs01313391
Type: Neutral
Formula: C15H13ClN4OS2
SMILES:   Clc1cc2nc(sc2cc1)SCC(=O)Nc1nc(cc(n1)C)C
InChI:   InChI=1/C15H13ClN4OS2/c1-8-5-9(2)18-14(17-8)20-13(21)7-22-15-19-11-6-10(16)3-4-12(11)23-15/h3-6H,7H2,1-2H3,(H,17,18,20,21)

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Potential Energy
Epot(MMFF94)=33.3939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.881 g/mol  logS: -6.55523  SlogP: 4.08734  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00465351  Sterimol/B1: 2.07093  Sterimol/B2: 2.51207  Sterimol/B3: 2.5133
  Sterimol/B4: 7.23709  Sterimol/L: 20.2519 
 
 Surface and Volume Properties
  Accessible surface: 607.283  Positive charged surface: 310.026  Negative charged surface: 297.257  Volume: 313.125
  Hydrophobic surface: 461.565  Hydrophilic surface: 145.718
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.