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IBS-ZINC02387372

 MMsINC code: MMs01848606
Type: Neutral
Formula: C17H16ClN3OS2
SMILES:   Clc1cc(C)c(NC(=O)CSc2ncnc3sc(C)c(c23)C)cc1
InChI:   InChI=1/C17H16ClN3OS2/c1-9-6-12(18)4-5-13(9)21-14(22)7-23-16-15-10(2)11(3)24-17(15)20-8-19-16/h4-6,8H,7H2,1-3H3,(H,21,22)

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Potential Energy
Epot(MMFF94)=91.7669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.92 g/mol  logS: -7.25038  SlogP: 5.00076  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0161588  Sterimol/B1: 2.22549  Sterimol/B2: 3.3816  Sterimol/B3: 4.0659
  Sterimol/B4: 6.60628  Sterimol/L: 18.6497 
 
 Surface and Volume Properties
  Accessible surface: 608.571  Positive charged surface: 319.074  Negative charged surface: 284.076  Volume: 329.625
  Hydrophobic surface: 487.812  Hydrophilic surface: 120.759
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.