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PUBCHEM-ZINC04641441

 MMsINC code: MMs03144581
Type: Neutral
Formula: C15H10N2O4S
SMILES:   S=C1NC(=O)/C(/N1)=C\c1oc(cc1)-c1cc(ccc1)C(O)=O
InChI:   InChI=1/C15H10N2O4S/c18-13-11(16-15(22)17-13)7-10-4-5-12(21-10)8-2-1-3-9(6-8)14(19)20/h1-7H,(H,19,20)(H2,16,17,18,22)/b11-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.4391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.321 g/mol  logS: -5.83086  SlogP: 1.99  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00146441  Sterimol/B1: 2.18892  Sterimol/B2: 2.48493  Sterimol/B3: 4.12722
  Sterimol/B4: 6.51553  Sterimol/L: 15.1752 
 
 Surface and Volume Properties
  Accessible surface: 519.978  Positive charged surface: 262.79  Negative charged surface: 257.188  Volume: 268.375
  Hydrophobic surface: 253.366  Hydrophilic surface: 266.612
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs03144582
PUBCHEM-ZINC04641441