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CHEMBRIDGE-ZINC04811141

 MMsINC code: MMs00789678
Type: Neutral
Formula: C17H17N3O2S2
SMILES:   s1c(nnc1SCc1ccccc1)NC(=O)CCc1oc(cc1)C
InChI:   InChI=1/C17H17N3O2S2/c1-12-7-8-14(22-12)9-10-15(21)18-16-19-20-17(24-16)23-11-13-5-3-2-4-6-13/h2-8H,9-11H2,1H3,(H,18,19,21)

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Potential Energy
Epot(MMFF94)=45.722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.474 g/mol  logS: -6.69247  SlogP: 4.56949  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0182169  Sterimol/B1: 2.45366  Sterimol/B2: 2.75444  Sterimol/B3: 4.70653
  Sterimol/B4: 5.1815  Sterimol/L: 23.102 
 
 Surface and Volume Properties
  Accessible surface: 659.46  Positive charged surface: 353.919  Negative charged surface: 305.541  Volume: 329.375
  Hydrophobic surface: 510.514  Hydrophilic surface: 148.946
 
 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.