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PUBCHEM-ZINC03662763

 MMsINC code: MMs03036494
Type: Ionized
Formula: C20H15N2O5S-
SMILES:   S1\C(=C\c2cc(OCc3ccc(cc3)C(=O)[O-])ccc2)\C(=O)N=C1NC(=O)C
InChI:   InChI=1/C20H16N2O5S/c1-12(23)21-20-22-18(24)17(28-20)10-14-3-2-4-16(9-14)27-11-13-5-7-15(8-6-13)19(25)26/h2-10H,11H2,1H3,(H,25,26)(H,21,22,23,24)/p-1/b17-10-

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Potential Energy
Epot(MMFF94)=55.8944 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.415 g/mol  logS: -5.62823  SlogP: 2.0019  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0615132  Sterimol/B1: 2.36324  Sterimol/B2: 3.57881  Sterimol/B3: 6.55082
  Sterimol/B4: 6.82886  Sterimol/L: 21.5886 
 
 Surface and Volume Properties
  Accessible surface: 676.2  Positive charged surface: 336.787  Negative charged surface: 339.413  Volume: 351.125
  Hydrophobic surface: 412.859  Hydrophilic surface: 263.341
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs03036493
PUBCHEM-ZINC03662763