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ASINEX-ZINC04510862

 MMsINC code: MMs00345717
Type: Neutral
Formula: C16H13ClN4OS2
SMILES:   Clc1ccc(cc1)Cc1sc(nc1)NC(=O)CSc1ncccn1
InChI:   InChI=1/C16H13ClN4OS2/c17-12-4-2-11(3-5-12)8-13-9-20-16(24-13)21-14(22)10-23-15-18-6-1-7-19-15/h1-7,9H,8,10H2,(H,20,21,22)

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Potential Energy
Epot(MMFF94)=48.6827 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.892 g/mol  logS: -6.06882  SlogP: 3.90807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0485515  Sterimol/B1: 3.78094  Sterimol/B2: 4.17648  Sterimol/B3: 4.22018
  Sterimol/B4: 4.78748  Sterimol/L: 20.0591 
 
 Surface and Volume Properties
  Accessible surface: 619.141  Positive charged surface: 351.183  Negative charged surface: 267.958  Volume: 322.375
  Hydrophobic surface: 487.296  Hydrophilic surface: 131.845
 
 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.