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IBS-ZINC02370761

 MMsINC code: MMs01845796
Type: Neutral
Formula: C16H14ClN3OS2
SMILES:   Clc1cc(NC(=O)CSc2ncnc3sc(C)c(c23)C)ccc1
InChI:   InChI=1/C16H14ClN3OS2/c1-9-10(2)23-16-14(9)15(18-8-19-16)22-7-13(21)20-12-5-3-4-11(17)6-12/h3-6,8H,7H2,1-2H3,(H,20,21)

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Potential Energy
Epot(MMFF94)=83.585 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: 0.0159368  Sterimol/B1: 2.48049  Sterimol/B2: 2.87605  Sterimol/B3: 3.30359
  Sterimol/B4: 7.71944  Sterimol/L: 18.5711 
 
 Surface and Volume Properties
  Accessible surface: 593.332  Positive charged surface: 306.375  Negative charged surface: 282.22  Volume: 314.625
  Hydrophobic surface: 461.526  Hydrophilic surface: 131.806
 
 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.