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ENAMINE-ZINC03471150

 MMsINC code: MMs01461402
Type: Neutral
Formula: C16H13ClN4OS2
SMILES:   Clc1ccc(nc1)NC(=O)CSc1ncnc2sc3CCCc3c12
InChI:   InChI=1/C16H13ClN4OS2/c17-9-4-5-12(18-6-9)21-13(22)7-23-15-14-10-2-1-3-11(10)24-16(14)20-8-19-15/h4-6,8H,1-3,7H2,(H,18,21,22)

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Potential Energy
Epot(MMFF94)=81.813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.892 g/mol  logS: -6.24276  SlogP: 3.95914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00959234  Sterimol/B1: 2.57476  Sterimol/B2: 2.96442  Sterimol/B3: 4.90091
  Sterimol/B4: 6.26323  Sterimol/L: 18.1462 
 
 Surface and Volume Properties
  Accessible surface: 598.627  Positive charged surface: 357.308  Negative charged surface: 236.211  Volume: 315.875
  Hydrophobic surface: 449.201  Hydrophilic surface: 149.426
 
 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.