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COMGENEX-ZINC04717371

 MMsINC code: MMs01154869
Type: Ionized
Formula: C19H18NO5S-
SMILES:   S1CC(N(C(=O)c2cc(OC)cc(OC)c2)C1c1ccccc1)C(=O)[O-]
InChI:   InChI=1/C19H19NO5S/c1-24-14-8-13(9-15(10-14)25-2)17(21)20-16(19(22)23)11-26-18(20)12-6-4-3-5-7-12/h3-10,16,18H,11H2,1-2H3,(H,22,23)/p-1/t16-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.7531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.421 g/mol  logS: -4.57142  SlogP: 1.8056  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.20454  Sterimol/B1: 2.45033  Sterimol/B2: 4.21366  Sterimol/B3: 5.52241
  Sterimol/B4: 7.55112  Sterimol/L: 15.431 
 
 Surface and Volume Properties
  Accessible surface: 585.845  Positive charged surface: 361.348  Negative charged surface: 224.497  Volume: 339.125
  Hydrophobic surface: 455.98  Hydrophilic surface: 129.865
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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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MMs01154868
COMGENEX-ZINC04717371