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IBS-ZINC06660738

 MMsINC code: MMs01961152
Type: Ionized
Formula: C19H19N2O5S-
SMILES:   S1\C(=C/c2ccccc2)\C(=O)N(CCC(=O)N2CCC(CC2)C(=O)[O-])C1=O
InChI:   InChI=1/C19H20N2O5S/c22-16(20-9-6-14(7-10-20)18(24)25)8-11-21-17(23)15(27-19(21)26)12-13-4-2-1-3-5-13/h1-5,12,14H,6-11H2,(H,24,25)/p-1/b15-12-

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Potential Energy
Epot(MMFF94)=18.2751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.436 g/mol  logS: -3.49832  SlogP: 1.1015  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0401441  Sterimol/B1: 3.92853  Sterimol/B2: 3.95816  Sterimol/B3: 4.03095
  Sterimol/B4: 5.68259  Sterimol/L: 19.8012 
 
 Surface and Volume Properties
  Accessible surface: 641.67  Positive charged surface: 364.662  Negative charged surface: 277.008  Volume: 346.5
  Hydrophobic surface: 412.866  Hydrophilic surface: 228.804
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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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MMs01961151
IBS-ZINC06660738