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CHEMBRIDGE-ZINC00643877

 MMsINC code: MMs00637606
Type: Neutral
Formula: C20H26N2O2S2
SMILES:   s1c2CC(CCc2c(C(=O)NCC)c1NC(=O)c1sccc1)C(C)(C)C
InChI:   InChI=1/C20H26N2O2S2/c1-5-21-18(24)16-13-9-8-12(20(2,3)4)11-15(13)26-19(16)22-17(23)14-7-6-10-25-14/h6-7,10,12H,5,8-9,11H2,1-4H3,(H,21,24)(H,22,23)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=80.8559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.572 g/mol  logS: -6.74958  SlogP: 4.96254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0474028  Sterimol/B1: 2.4235  Sterimol/B2: 2.58245  Sterimol/B3: 4.71853
  Sterimol/B4: 10.3185  Sterimol/L: 18.1645 
 
 Surface and Volume Properties
  Accessible surface: 656.603  Positive charged surface: 385.445  Negative charged surface: 271.158  Volume: 373.75
  Hydrophobic surface: 512.897  Hydrophilic surface: 143.706
 
 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.