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PUBCHEM-ZINC05061388

 MMsINC code: MMs03195323
Type: Neutral
Formula: C19H14N2O5S
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)/b14-10-

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Potential Energy
Epot(MMFF94)=56.3668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.396 g/mol  logS: -6.57077  SlogP: 2.4575  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0376984  Sterimol/B1: 2.15545  Sterimol/B2: 3.09354  Sterimol/B3: 3.36348
  Sterimol/B4: 10.1112  Sterimol/L: 16.9163 
 
 Surface and Volume Properties
  Accessible surface: 601.258  Positive charged surface: 306.113  Negative charged surface: 295.145  Volume: 334.125
  Hydrophobic surface: 305.849  Hydrophilic surface: 295.409
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  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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Ions/Tautomers related molecules


MMs03195324
PUBCHEM-ZINC05061388