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COMGENEX-ZINC06683019

 MMsINC code: MMs01181176
Type: Neutral
Formula: C21H19N3O2S
SMILES:   s1ccnc1CN(Cc1ccccc1)C(=O)CN1Cc2c(cccc2)C1=O
InChI:   InChI=1/C21H19N3O2S/c25-20(15-24-13-17-8-4-5-9-18(17)21(24)26)23(14-19-22-10-11-27-19)12-16-6-2-1-3-7-16/h1-11H,12-15H2

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Potential Energy
Epot(MMFF94)=86.3292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.468 g/mol  logS: -3.85125  SlogP: 4.1271  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0708502  Sterimol/B1: 2.44806  Sterimol/B2: 3.53785  Sterimol/B3: 3.71978
  Sterimol/B4: 11.3548  Sterimol/L: 15.8906 
 
 Surface and Volume Properties
  Accessible surface: 633.315  Positive charged surface: 365.952  Negative charged surface: 267.363  Volume: 355.75
  Hydrophobic surface: 552.627  Hydrophilic surface: 80.688
 
 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.