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OTAVA-ZINC05237638

 MMsINC code: MMs02591072
Type: Neutral
Formula: C21H24N2O2S2
SMILES:   s1c2CCCCc2c2c1N=C(SCCCCOc1ccc(cc1)C)NC2=O
InChI:   InChI=1/C21H24N2O2S2/c1-14-8-10-15(11-9-14)25-12-4-5-13-26-21-22-19(24)18-16-6-2-3-7-17(16)27-20(18)23-21/h8-11H,2-7,12-13H2,1H3,(H,22,23,24)

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Potential Energy
Epot(MMFF94)=34.2645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.567 g/mol  logS: -7.01529  SlogP: 5.25856  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00737457  Sterimol/B1: 2.94647  Sterimol/B2: 2.96367  Sterimol/B3: 4.32563
  Sterimol/B4: 5.24613  Sterimol/L: 23.3976 
 
 Surface and Volume Properties
  Accessible surface: 709.104  Positive charged surface: 456.266  Negative charged surface: 252.838  Volume: 378
  Hydrophobic surface: 590.899  Hydrophilic surface: 118.205
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.