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ENAMINE-ZINC02694974

 MMsINC code: MMs01285821
Type: Neutral
Formula: C16H15N3OS2
SMILES:   s1cccc1-c1nnc(SCC(=O)c2ccccc2)n1CC
InChI:   InChI=1/C16H15N3OS2/c1-2-19-15(14-9-6-10-21-14)17-18-16(19)22-11-13(20)12-7-4-3-5-8-12/h3-10H,2,11H2,1H3

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Potential Energy
Epot(MMFF94)=59.4342 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.448 g/mol  logS: -6.2352  SlogP: 4.2679  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.013127  Sterimol/B1: 2.1049  Sterimol/B2: 2.46324  Sterimol/B3: 3.43056
  Sterimol/B4: 7.03548  Sterimol/L: 18.6574 
 
 Surface and Volume Properties
  Accessible surface: 562.201  Positive charged surface: 291.521  Negative charged surface: 270.68  Volume: 302.5
  Hydrophobic surface: 443.366  Hydrophilic surface: 118.835
 
 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.