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OTAVA-ZINC02887821

 MMsINC code: MMs02580745
Type: Neutral
Formula: C20H21N3OS
SMILES:   s1c(cnc1NC(=O)CNc1ccccc1CC)Cc1ccccc1
InChI:   InChI=1/C20H21N3OS/c1-2-16-10-6-7-11-18(16)21-14-19(24)23-20-22-13-17(25-20)12-15-8-4-3-5-9-15/h3-11,13,21H,2,12,14H2,1H3,(H,22,23,24)

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Potential Energy
Epot(MMFF94)=85.2482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.474 g/mol  logS: -5.28068  SlogP: 4.34684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0467689  Sterimol/B1: 2.52958  Sterimol/B2: 3.26387  Sterimol/B3: 4.97751
  Sterimol/B4: 7.30479  Sterimol/L: 19.2175 
 
 Surface and Volume Properties
  Accessible surface: 644.167  Positive charged surface: 395.329  Negative charged surface: 248.838  Volume: 346.25
  Hydrophobic surface: 547.963  Hydrophilic surface: 96.204
 
 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.