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OTAVA-ZINC02887797

 MMsINC code: MMs02580731
Type: Neutral
Formula: C21H23N3OS
SMILES:   s1c(cnc1NC(=O)CNc1cc(C)c(cc1)C)Cc1ccc(cc1)C
InChI:   InChI=1/C21H23N3OS/c1-14-4-7-17(8-5-14)11-19-12-23-21(26-19)24-20(25)13-22-18-9-6-15(2)16(3)10-18/h4-10,12,22H,11,13H2,1-3H3,(H,23,24,25)

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Potential Energy
Epot(MMFF94)=94.4793 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.501 g/mol  logS: -6.02675  SlogP: 4.70973  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0505226  Sterimol/B1: 2.46263  Sterimol/B2: 2.55352  Sterimol/B3: 5.62036
  Sterimol/B4: 6.71891  Sterimol/L: 21.5632 
 
 Surface and Volume Properties
  Accessible surface: 683.029  Positive charged surface: 422.626  Negative charged surface: 260.403  Volume: 363.875
  Hydrophobic surface: 595.678  Hydrophilic surface: 87.351
 
 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.