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COMGENEX-ZINC06838358

 MMsINC code: MMs01216401
Type: Neutral
Formula: C19H19N3O2S2
SMILES:   s1c(nnc1SCc1ccccc1C)NC(=O)COCc1ccccc1
InChI:   InChI=1/C19H19N3O2S2/c1-14-7-5-6-10-16(14)13-25-19-22-21-18(26-19)20-17(23)12-24-11-15-8-3-2-4-9-15/h2-10H,11-13H2,1H3,(H,20,21,23)

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Potential Energy
Epot(MMFF94)=86.5265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.512 g/mol  logS: -7.30068  SlogP: 4.82692  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0437996  Sterimol/B1: 2.13747  Sterimol/B2: 4.05767  Sterimol/B3: 5.93458
  Sterimol/B4: 6.20714  Sterimol/L: 21.7812 
 
 Surface and Volume Properties
  Accessible surface: 688.672  Positive charged surface: 371.046  Negative charged surface: 317.626  Volume: 356.25
  Hydrophobic surface: 542.698  Hydrophilic surface: 145.974
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.