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CHEMBRIDGE-ZINC00642666

 MMsINC code: MMs00637525
Type: Neutral
Formula: C20H23NO3S
SMILES:   s1c(cc(C(OCC)=O)c1NC(=O)C1CCCCC1)-c1ccccc1
InChI:   InChI=1/C20H23NO3S/c1-2-24-20(23)16-13-17(14-9-5-3-6-10-14)25-19(16)21-18(22)15-11-7-4-8-12-15/h3,5-6,9-10,13,15H,2,4,7-8,11-12H2,1H3,(H,21,22)

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Potential Energy
Epot(MMFF94)=61.1448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.474 g/mol  logS: -6.51062  SlogP: 5.1106  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0254109  Sterimol/B1: 2.54605  Sterimol/B2: 2.97531  Sterimol/B3: 3.18715
  Sterimol/B4: 11.9896  Sterimol/L: 17.3607 
 
 Surface and Volume Properties
  Accessible surface: 641.761  Positive charged surface: 412.568  Negative charged surface: 229.193  Volume: 344.125
  Hydrophobic surface: 564.32  Hydrophilic surface: 77.441
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.