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CHEMBRIDGE-ZINC00433866

 MMsINC code: MMs00613688
Type: Neutral
Formula: C17H20N2O2S2
SMILES:   s1c2CC(CCc2c(C(=O)N)c1NC(=O)c1sccc1)CCC
InChI:   InChI=1/C17H20N2O2S2/c1-2-4-10-6-7-11-13(9-10)23-17(14(11)15(18)20)19-16(21)12-5-3-8-22-12/h3,5,8,10H,2,4,6-7,9H2,1H3,(H2,18,20)(H,19,21)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=52.4444 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.491 g/mol  logS: -6.01314  SlogP: 4.06574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0240098  Sterimol/B1: 2.72074  Sterimol/B2: 3.02705  Sterimol/B3: 3.31319
  Sterimol/B4: 7.54407  Sterimol/L: 18.6796 
 
 Surface and Volume Properties
  Accessible surface: 588.327  Positive charged surface: 345.113  Negative charged surface: 243.213  Volume: 319.375
  Hydrophobic surface: 438.326  Hydrophilic surface: 150.001
 
 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.