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PUBCHEM-ZINC05901947

 MMsINC code: MMs03436510
Type: Neutral
Formula: C20H24N2O2S2
SMILES:   s1c2CC(CCc2c(C(=O)N)c1NC(=O)\C=C\c1sccc1)C(C)(C)C
InChI:   InChI=1/C20H24N2O2S2/c1-20(2,3)12-6-8-14-15(11-12)26-19(17(14)18(21)24)22-16(23)9-7-13-5-4-10-25-13/h4-5,7,9-10,12H,6,8,11H2,1-3H3,(H2,21,24)(H,22,23)/b9-7+/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=86.8109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.556 g/mol  logS: -7.03418  SlogP: 4.71134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.026259  Sterimol/B1: 1.969  Sterimol/B2: 3.2937  Sterimol/B3: 4.754
  Sterimol/B4: 7.12156  Sterimol/L: 20.3165 
 
 Surface and Volume Properties
  Accessible surface: 650.049  Positive charged surface: 358.969  Negative charged surface: 291.08  Volume: 364.25
  Hydrophobic surface: 464.014  Hydrophilic surface: 186.035
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.