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ENAMINE-ZINC03526972

 MMsINC code: MMs01492030
Type: Neutral
Formula: C19H18N2O3S
SMILES:   S(=O)(=O)(N\N=C\c1c2c(ccc1O)cccc2)c1cc(ccc1C)C
InChI:   InChI=1/C19H18N2O3S/c1-13-7-8-14(2)19(11-13)25(23,24)21-20-12-17-16-6-4-3-5-15(16)9-10-18(17)22/h3-12,21-22H,1-2H3/b20-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.43 g/mol  logS: -5.66296  SlogP: 3.47464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0887608  Sterimol/B1: 2.30995  Sterimol/B2: 4.34739  Sterimol/B3: 4.63452
  Sterimol/B4: 7.54548  Sterimol/L: 15.714 
 
 Surface and Volume Properties
  Accessible surface: 583.101  Positive charged surface: 308.672  Negative charged surface: 263.316  Volume: 326.75
  Hydrophobic surface: 467.987  Hydrophilic surface: 115.114
 
 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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Ions/Tautomers related molecules: no related molecules available.