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OTAVA-ZINC02887792

 MMsINC code: MMs02580728
Type: Neutral
Formula: C21H23N3OS
SMILES:   s1c(cnc1NC(=O)CNc1cc(ccc1C)C)Cc1ccc(cc1)C
InChI:   InChI=1/C21H23N3OS/c1-14-5-8-17(9-6-14)11-18-12-23-21(26-18)24-20(25)13-22-19-10-15(2)4-7-16(19)3/h4-10,12,22H,11,13H2,1-3H3,(H,23,24,25)

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Potential Energy
Epot(MMFF94)=91.0883 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.501 g/mol  logS: -5.7133  SlogP: 4.70973  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0587765  Sterimol/B1: 2.17369  Sterimol/B2: 4.22016  Sterimol/B3: 5.30365
  Sterimol/B4: 6.98167  Sterimol/L: 20.5853 
 
 Surface and Volume Properties
  Accessible surface: 683.84  Positive charged surface: 426.057  Negative charged surface: 257.783  Volume: 362.625
  Hydrophobic surface: 606.917  Hydrophilic surface: 76.923
 
 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.