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COMGENEX-ZINC06687992

 MMsINC code: MMs01182667
Type: Neutral
Formula: C20H20N2O5S
SMILES:   s1cccc1C(=O)N1CCC2(OCC(N2C(=O)c2ccccc2)C(O)=O)CC1
InChI:   InChI=1/C20H20N2O5S/c23-17(14-5-2-1-3-6-14)22-15(19(25)26)13-27-20(22)8-10-21(11-9-20)18(24)16-7-4-12-28-16/h1-7,12,15H,8-11,13H2,(H,25,26)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=280.703 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.455 g/mol  logS: -3.96183  SlogP: 2.3062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135591  Sterimol/B1: 3.0508  Sterimol/B2: 3.86485  Sterimol/B3: 4.4449
  Sterimol/B4: 8.11448  Sterimol/L: 15.6315 
 
 Surface and Volume Properties
  Accessible surface: 572.118  Positive charged surface: 330.818  Negative charged surface: 241.299  Volume: 341.625
  Hydrophobic surface: 465.013  Hydrophilic surface: 107.105
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs01182668
COMGENEX-ZINC06687992