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ENAMINE-ZINC03238238

 MMsINC code: MMs01323249
Type: Neutral
Formula: C17H12N2OS2
SMILES:   s1c2c3c(sc2cc1C(=O)NCc1cccnc1)cccc3
InChI:   InChI=1/C17H12N2OS2/c20-17(19-10-11-4-3-7-18-9-11)15-8-14-16(22-15)12-5-1-2-6-13(12)21-14/h1-9H,10H2,(H,19,20)

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Potential Energy
Epot(MMFF94)=44.9464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.428 g/mol  logS: -5.16335  SlogP: 4.7074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0293675  Sterimol/B1: 2.5432  Sterimol/B2: 3.5622  Sterimol/B3: 3.67081
  Sterimol/B4: 7.0159  Sterimol/L: 17.0923 
 
 Surface and Volume Properties
  Accessible surface: 559.839  Positive charged surface: 294.606  Negative charged surface: 265.233  Volume: 291.375
  Hydrophobic surface: 492.765  Hydrophilic surface: 67.074
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.