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NCID-ZINC01663103

MMsINC code: MMs02299649

Type: Neutral
Formula: C15H13NO4S
SMILES:   S(=O)(=O)(N)c1ccc(cc1)\C=C\c1ccc(cc1)C(O)=O
InChI:   InChI=1/C15H13NO4S/c16-21(19,20)14-9-5-12(6-10-14)2-1-11-3-7-13(8-4-11)15(17)18/h1-10H,(H,17,18)(H2,16,19,20)/b2-1+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=43.4201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.338 g/mol  logS: -4.45507  SlogP: 2.2026  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.013924  Sterimol/B1: 2.47235  Sterimol/B2: 2.75878  Sterimol/B3: 3.23363
  Sterimol/B4: 5.51179  Sterimol/L: 18.0606 
 
 Surface and Volume Properties
  Accessible surface: 524.727  Positive charged surface: 252.528  Negative charged surface: 272.199  Volume: 267.625
  Hydrophobic surface: 298.021  Hydrophilic surface: 226.706
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02299650
NCID-ZINC01663103