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COMGENEX-ZINC06687871

 MMsINC code: MMs01182427
Type: Ionized
Formula: C21H21N2O5S-
SMILES:   s1cccc1CC(=O)N1CCC2(OCC(N2C(=O)c2ccccc2)C(=O)[O-])CC1
InChI:   InChI=1/C21H22N2O5S/c24-18(13-16-7-4-12-29-16)22-10-8-21(9-11-22)23(17(14-28-21)20(26)27)19(25)15-5-2-1-3-6-15/h1-7,12,17H,8-11,13-14H2,(H,26,27)/p-1/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=72.4554 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.474 g/mol  logS: -4.28375  SlogP: 0.90037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.085968  Sterimol/B1: 2.45736  Sterimol/B2: 4.05095  Sterimol/B3: 4.22206
  Sterimol/B4: 7.03199  Sterimol/L: 19.0896 
 
 Surface and Volume Properties
  Accessible surface: 634.901  Positive charged surface: 357.374  Negative charged surface: 277.527  Volume: 372.125
  Hydrophobic surface: 522.333  Hydrophilic surface: 112.568
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs01182426
COMGENEX-ZINC06687871