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OTAVA-ZINC01933493

 MMsINC code: MMs02569328
Type: Neutral
Formula: C21H26N2O2S2
SMILES:   s1c2CC(CCc2c(C(=O)N2CCC(CC2)C)c1NC(=O)c1sccc1)C
InChI:   InChI=1/C21H26N2O2S2/c1-13-7-9-23(10-8-13)21(25)18-15-6-5-14(2)12-17(15)27-20(18)22-19(24)16-4-3-11-26-16/h3-4,11,13-14H,5-10,12H2,1-2H3,(H,22,24)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=65.134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.583 g/mol  logS: -6.04009  SlogP: 5.05874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0915688  Sterimol/B1: 2.36498  Sterimol/B2: 2.56881  Sterimol/B3: 5.71117
  Sterimol/B4: 9.96024  Sterimol/L: 16.6126 
 
 Surface and Volume Properties
  Accessible surface: 636.208  Positive charged surface: 403.262  Negative charged surface: 232.946  Volume: 381.25
  Hydrophobic surface: 538.254  Hydrophilic surface: 97.954
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.