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COMGENEX-ZINC06835727

 MMsINC code: MMs01214464
Type: Neutral
Formula: C15H17N3OS2
SMILES:   s1c(nnc1SCC=C)NC(=O)C(CC)c1ccccc1
InChI:   InChI=1/C15H17N3OS2/c1-3-10-20-15-18-17-14(21-15)16-13(19)12(4-2)11-8-6-5-7-9-11/h3,5-9,12H,1,4,10H2,2H3,(H,16,17,19)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=57.5044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.453 g/mol  logS: -6.19091  SlogP: 3.9485  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0463665  Sterimol/B1: 2.45405  Sterimol/B2: 2.46879  Sterimol/B3: 4.36069
  Sterimol/B4: 7.36844  Sterimol/L: 17.8455 
 
 Surface and Volume Properties
  Accessible surface: 585.498  Positive charged surface: 308.288  Negative charged surface: 277.211  Volume: 298.375
  Hydrophobic surface: 385.493  Hydrophilic surface: 200.005
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.