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ASINEX-ZINC05017213

 MMsINC code: MMs00436465
Type: Neutral
Formula: C16H14ClN3OS2
SMILES:   Clc1cc(NC(=O)CSc2ncnc3sc(cc23)C)c(cc1)C
InChI:   InChI=1/C16H14ClN3OS2/c1-9-3-4-11(17)6-13(9)20-14(21)7-22-15-12-5-10(2)23-16(12)19-8-18-15/h3-6,8H,7H2,1-2H3,(H,20,21)

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Potential Energy
Epot(MMFF94)=69.9494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.893 g/mol  logS: -7.08991  SlogP: 4.69234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0149858  Sterimol/B1: 2.33465  Sterimol/B2: 3.67052  Sterimol/B3: 3.73568
  Sterimol/B4: 7.82955  Sterimol/L: 17.6601 
 
 Surface and Volume Properties
  Accessible surface: 601.272  Positive charged surface: 305.539  Negative charged surface: 290.311  Volume: 315.875
  Hydrophobic surface: 469.19  Hydrophilic surface: 132.082
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.