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ENAMINE-ZINC03329995

 MMsINC code: MMs01376036
Type: Neutral
Formula: C19H17N3OS2
SMILES:   S1c2c(-n3c1nnc3SCC(=O)c1c(cc(cc1C)C)C)cccc2
InChI:   InChI=1/C19H17N3OS2/c1-11-8-12(2)17(13(3)9-11)15(23)10-24-18-20-21-19-22(18)14-6-4-5-7-16(14)25-19/h4-9H,10H2,1-3H3

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Potential Energy
Epot(MMFF94)=96.8537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.497 g/mol  logS: -8.05119  SlogP: 4.63216  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.069871  Sterimol/B1: 4.08616  Sterimol/B2: 4.13835  Sterimol/B3: 4.22249
  Sterimol/B4: 4.83948  Sterimol/L: 18.6509 
 
 Surface and Volume Properties
  Accessible surface: 604.663  Positive charged surface: 289.87  Negative charged surface: 314.793  Volume: 339.125
  Hydrophobic surface: 494.002  Hydrophilic surface: 110.661
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.