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COMGENEX-ZINC04711238

 MMsINC code: MMs01154221
Type: Neutral
Formula: C20H17N3O2S2
SMILES:   s1cc(nc1CSc1oc2c(n1)c(ccc2)C)C(=O)NCc1ccccc1
InChI:   InChI=1/C20H17N3O2S2/c1-13-6-5-9-16-18(13)23-20(25-16)27-12-17-22-15(11-26-17)19(24)21-10-14-7-3-2-4-8-14/h2-9,11H,10,12H2,1H3,(H,21,24)

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Potential Energy
Epot(MMFF94)=49.6492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.507 g/mol  logS: -6.3348  SlogP: 5.34782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0689512  Sterimol/B1: 2.15595  Sterimol/B2: 4.99582  Sterimol/B3: 6.52337
  Sterimol/B4: 7.79984  Sterimol/L: 17.3431 
 
 Surface and Volume Properties
  Accessible surface: 687.226  Positive charged surface: 368.291  Negative charged surface: 318.935  Volume: 358.125
  Hydrophobic surface: 551.045  Hydrophilic surface: 136.181
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.