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IFLAB-ZINC04249131

 MMsINC code: MMs02029764
Type: Neutral
Formula: C16H13N3O2S3
SMILES:   s1c(ccc1S(=O)(=O)Nc1ccc(cc1)-c1nc2SC=Cn2c1)C
InChI:   InChI=1/C16H13N3O2S3/c1-11-2-7-15(23-11)24(20,21)18-13-5-3-12(4-6-13)14-10-19-8-9-22-16(19)17-14/h2-10,18H,1H3

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Potential Energy
Epot(MMFF94)=72.5996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.497 g/mol  logS: -5.43412  SlogP: 4.25472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0604536  Sterimol/B1: 2.33793  Sterimol/B2: 3.4419  Sterimol/B3: 3.58995
  Sterimol/B4: 7.78881  Sterimol/L: 17.1513 
 
 Surface and Volume Properties
  Accessible surface: 585.721  Positive charged surface: 261.903  Negative charged surface: 323.818  Volume: 317.375
  Hydrophobic surface: 454.82  Hydrophilic surface: 130.901
 
 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.