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OTAVA-ZINC05376843

 MMsINC code: MMs02596063
Type: Ionized
Formula: C19H15N2O3S-
SMILES:   S\1\C(=C\c2ccc(cc2)C(=O)[O-])\C(=O)N/C/1=N/c1cc(C)c(cc1)C
InChI:   InChI=1/C19H16N2O3S/c1-11-3-8-15(9-12(11)2)20-19-21-17(22)16(25-19)10-13-4-6-14(7-5-13)18(23)24/h3-10H,1-2H3,(H,23,24)(H,20,21,22)/p-1/b16-10-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.4635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.406 g/mol  logS: -6.18698  SlogP: 2.55854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.140704  Sterimol/B1: 3.40411  Sterimol/B2: 4.04951  Sterimol/B3: 5.12243
  Sterimol/B4: 8.52988  Sterimol/L: 13.8369 
 
 Surface and Volume Properties
  Accessible surface: 608.978  Positive charged surface: 321.533  Negative charged surface: 287.446  Volume: 324
  Hydrophobic surface: 402.706  Hydrophilic surface: 206.272
 
 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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Parent related molecule:


MMs02596062
OTAVA-ZINC05376843