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CHEMBRIDGE-ZINC04758363

 MMsINC code: MMs00785964
Type: Ionized
Formula: C18H15N2O2S-
SMILES:   s1c(C)c(nc1N(CC(=O)[O-])c1ccccc1)-c1ccccc1
InChI:   InChI=1/C18H16N2O2S/c1-13-17(14-8-4-2-5-9-14)19-18(23-13)20(12-16(21)22)15-10-6-3-7-11-15/h2-11H,12H2,1H3,(H,21,22)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.3891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.396 g/mol  logS: -5.57238  SlogP: 3.00652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0588855  Sterimol/B1: 2.20015  Sterimol/B2: 2.32684  Sterimol/B3: 4.39566
  Sterimol/B4: 8.39894  Sterimol/L: 16.3422 
 
 Surface and Volume Properties
  Accessible surface: 548.91  Positive charged surface: 280.312  Negative charged surface: 268.597  Volume: 307.125
  Hydrophobic surface: 472.518  Hydrophilic surface: 76.392
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs00785963
CHEMBRIDGE-ZINC04758363