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OTAVA-ZINC02887791

 MMsINC code: MMs02580727
Type: Neutral
Formula: C20H21N3OS
SMILES:   s1c(cnc1NC(=O)CNc1ccc(cc1)C)Cc1ccc(cc1)C
InChI:   InChI=1/C20H21N3OS/c1-14-3-7-16(8-4-14)11-18-12-22-20(25-18)23-19(24)13-21-17-9-5-15(2)6-10-17/h3-10,12,21H,11,13H2,1-2H3,(H,22,23,24)

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Potential Energy
Epot(MMFF94)=84.4857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.474 g/mol  logS: -5.55283  SlogP: 4.40131  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0459719  Sterimol/B1: 2.1328  Sterimol/B2: 3.8134  Sterimol/B3: 3.91889
  Sterimol/B4: 6.99717  Sterimol/L: 21.5608 
 
 Surface and Volume Properties
  Accessible surface: 655.78  Positive charged surface: 405.089  Negative charged surface: 250.691  Volume: 347.375
  Hydrophobic surface: 568.716  Hydrophilic surface: 87.064
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.