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CHEMBRIDGE-ZINC01149342

MMsINC code: MMs00672120

Type: Neutral
Formula: C17H15N3O2S2
SMILES:   S1CCC(NC(=O)c2sc3n(nc(c3c2)C)-c2ccccc2)C1=O
InChI:   InChI=1/C17H15N3O2S2/c1-10-12-9-14(15(21)18-13-7-8-23-17(13)22)24-16(12)20(19-10)11-5-3-2-4-6-11/h2-6,9,13H,7-8H2,1H3,(H,18,21)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=90.9834 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.458 g/mol  logS: -6.14596  SlogP: 3.15732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0346078  Sterimol/B1: 1.969  Sterimol/B2: 3.41202  Sterimol/B3: 3.85234
  Sterimol/B4: 9.66072  Sterimol/L: 16.6708 
 
 Surface and Volume Properties
  Accessible surface: 587.022  Positive charged surface: 292.041  Negative charged surface: 289.304  Volume: 314.5
  Hydrophobic surface: 450.629  Hydrophilic surface: 136.393
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.