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OTAVA-ZINC05374501

MMsINC code: MMs02594552

Type: Neutral
Formula: C19H13N3O3S
SMILES:   S1\C(=C/c2c3c([nH]c2)cccc3)\C(=O)N=C1Nc1cc(ccc1)C(O)=O
InChI:   InChI=1/C19H13N3O3S/c23-17-16(9-12-10-20-15-7-2-1-6-14(12)15)26-19(22-17)21-13-5-3-4-11(8-13)18(24)25/h1-10,20H,(H,24,25)(H,21,22,23)/b16-9-

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=87.9302 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.397 g/mol  logS: -5.26859  SlogP: 3.9485  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0107137  Sterimol/B1: 2.14469  Sterimol/B2: 3.21823  Sterimol/B3: 3.34856
  Sterimol/B4: 5.97072  Sterimol/L: 18.8738 
 
 Surface and Volume Properties
  Accessible surface: 587.514  Positive charged surface: 298.055  Negative charged surface: 284.211  Volume: 318.875
  Hydrophobic surface: 340.611  Hydrophilic surface: 246.903
 
 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


MMs02594553
OTAVA-ZINC05374501