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ENAMINE-ZINC06649154

 MMsINC code: MMs01690489
Type: Neutral
Formula: C17H14N2OS2
SMILES:   S1CCC(NC(=O)c2cc3scnc3cc2)c2c1cccc2
InChI:   InChI=1/C17H14N2OS2/c20-17(11-5-6-14-16(9-11)22-10-18-14)19-13-7-8-21-15-4-2-1-3-12(13)15/h1-6,9-10,13H,7-8H2,(H,19,20)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=65.8188 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.444 g/mol  logS: -5.35603  SlogP: 4.3587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0706423  Sterimol/B1: 2.56504  Sterimol/B2: 3.62282  Sterimol/B3: 3.76092
  Sterimol/B4: 7.43004  Sterimol/L: 16.2131 
 
 Surface and Volume Properties
  Accessible surface: 534.474  Positive charged surface: 289.47  Negative charged surface: 245.004  Volume: 292.625
  Hydrophobic surface: 412.374  Hydrophilic surface: 122.1
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.