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CHEMSTAR-ZINC04163329

MMsINC code: MMs01109823

Type: Ionized
Formula: C15H11N2O4S-
SMILES:   S(=O)([O-])(=[NH])c1cc(NC(=O)c2oc3c(c2)cccc3)ccc1
InChI:   InChI=1/C15H12N2O4S/c16-22(19,20)12-6-3-5-11(9-12)17-15(18)14-8-10-4-1-2-7-13(10)21-14/h1-9H,(H3,16,17,18,19,20)/p-1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=41.5237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.329 g/mol  logS: -5.20412  SlogP: 2.6567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0106545  Sterimol/B1: 2.89217  Sterimol/B2: 3.30089  Sterimol/B3: 3.93385
  Sterimol/B4: 5.08876  Sterimol/L: 17.0936 
 
 Surface and Volume Properties
  Accessible surface: 539.685  Positive charged surface: 241.481  Negative charged surface: 292.391  Volume: 268.25
  Hydrophobic surface: 381.972  Hydrophilic surface: 157.713
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 3  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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MMs01109822
CHEMSTAR-ZINC04163329