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ENAMINE-ZINC07157871

 MMsINC code: MMs01723473
Type: Tautomer
Formula: C20H16N2O3S
SMILES:   S(C)c1ccc(cc1)\C=C\1/CCN2C/1=Nc1c(ccc(c1)C(O)=O)C2=O
InChI:   InChI=1/C20H16N2O3S/c1-26-15-5-2-12(3-6-15)10-13-8-9-22-18(13)21-17-11-14(20(24)25)4-7-16(17)19(22)23/h2-7,10-11H,8-9H2,1H3,(H,24,25)/b13-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.0459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.425 g/mol  logS: -5.39033  SlogP: 4.0798  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.025093  Sterimol/B1: 2.46878  Sterimol/B2: 4.01077  Sterimol/B3: 4.84154
  Sterimol/B4: 5.02819  Sterimol/L: 19.9249 
 
 Surface and Volume Properties
  Accessible surface: 607.496  Positive charged surface: 340.831  Negative charged surface: 266.665  Volume: 331.625
  Hydrophobic surface: 414.893  Hydrophilic surface: 192.603
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs01723472
ENAMINE-ZINC07157871