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COMGENEX-ZINC06834194

 MMsINC code: MMs01213360
Type: Neutral
Formula: C15H17N3OS2
SMILES:   s1c(nnc1SCC(C)=C)NC(=O)CCc1ccccc1
InChI:   InChI=1/C15H17N3OS2/c1-11(2)10-20-15-18-17-14(21-15)16-13(19)9-8-12-6-4-3-5-7-12/h3-7H,1,8-10H2,2H3,(H,16,17,19)

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Potential Energy
Epot(MMFF94)=43.7346 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.453 g/mol  logS: -5.37279  SlogP: 3.77757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0247078  Sterimol/B1: 2.51356  Sterimol/B2: 2.69716  Sterimol/B3: 4.7922
  Sterimol/B4: 4.8514  Sterimol/L: 20.7831 
 
 Surface and Volume Properties
  Accessible surface: 593.824  Positive charged surface: 321.293  Negative charged surface: 272.531  Volume: 300.125
  Hydrophobic surface: 425.597  Hydrophilic surface: 168.227
 
 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.