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OTAVA-ZINC05372697

MMsINC code: MMs02593441

Type: Ionized
Formula: C15H9N2O4S-
SMILES:   S1\C(=C/c2occc2)\C(=O)N=C1Nc1ccccc1C(=O)[O-]
InChI:   InChI=1/C15H10N2O4S/c18-13-12(8-9-4-3-7-21-9)22-15(17-13)16-11-6-2-1-5-10(11)14(19)20/h1-8H,(H,19,20)(H,16,17,18)/p-1/b12-8+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=21.0012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.313 g/mol  logS: -4.99071  SlogP: 1.7255  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00691379  Sterimol/B1: 2.44954  Sterimol/B2: 2.76301  Sterimol/B3: 3.20724
  Sterimol/B4: 6.07102  Sterimol/L: 16.883 
 
 Surface and Volume Properties
  Accessible surface: 516.656  Positive charged surface: 223.903  Negative charged surface: 292.753  Volume: 266.25
  Hydrophobic surface: 329.946  Hydrophilic surface: 186.71
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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MMs02593440
OTAVA-ZINC05372697