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OTAVA-ZINC01933820

 MMsINC code: MMs02569507
Type: Neutral
Formula: C17H26N2O2S
SMILES:   s1c2CC(CCc2c(C(=O)N(CCCC)C)c1NC(=O)C)C
InChI:   InChI=1/C17H26N2O2S/c1-5-6-9-19(4)17(21)15-13-8-7-11(2)10-14(13)22-16(15)18-12(3)20/h11H,5-10H2,1-4H3,(H,18,20)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=51.4596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.473 g/mol  logS: -4.24771  SlogP: 3.70334  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0823632  Sterimol/B1: 3.10585  Sterimol/B2: 3.25139  Sterimol/B3: 4.18072
  Sterimol/B4: 10.6133  Sterimol/L: 14.6733 
 
 Surface and Volume Properties
  Accessible surface: 595.405  Positive charged surface: 424.058  Negative charged surface: 171.347  Volume: 324.75
  Hydrophobic surface: 485.28  Hydrophilic surface: 110.125
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.