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PUBCHEM-ZINC05061388

 MMsINC code: MMs03195324
Type: Ionized
Formula: C19H13N2O5S-
SMILES:   S=C1NC(=O)/C(=C\c2oc(cc2)-c2ccc(cc2)C(=O)[O-])/C(=O)N1CC=C
InChI:   InChI=1/C19H14N2O5S/c1-2-9-21-17(23)14(16(22)20-19(21)27)10-13-7-8-15(26-13)11-3-5-12(6-4-11)18(24)25/h2-8,10H,1,9H2,(H,24,25)(H,20,22,27)/p-1/b14-10-

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Potential Energy
Epot(MMFF94)=22.2805 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.388 g/mol  logS: -6.83122  SlogP: 1.1228  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0587251  Sterimol/B1: 2.097  Sterimol/B2: 3.53276  Sterimol/B3: 3.64296
  Sterimol/B4: 9.81872  Sterimol/L: 16.7572 
 
 Surface and Volume Properties
  Accessible surface: 597.131  Positive charged surface: 261.908  Negative charged surface: 335.223  Volume: 334.375
  Hydrophobic surface: 292.725  Hydrophilic surface: 304.406
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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MMs03195323
PUBCHEM-ZINC05061388