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COMGENEX-ZINC06687993

 MMsINC code: MMs01182670
Type: Ionized
Formula: C20H19N2O5S-
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)/p-1/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=71.916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.447 g/mol  logS: -4.22228  SlogP: 0.9715  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135453  Sterimol/B1: 2.12454  Sterimol/B2: 3.723  Sterimol/B3: 4.41305
  Sterimol/B4: 6.89914  Sterimol/L: 17.104 
 
 Surface and Volume Properties
  Accessible surface: 591.093  Positive charged surface: 315.133  Negative charged surface: 275.961  Volume: 354.625
  Hydrophobic surface: 476.202  Hydrophilic surface: 114.891
 
 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:


MMs01182669
COMGENEX-ZINC06687993