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AURORAFEINCHEMIE-ZINC02551510

 MMsINC code: MMs00454227
Type: Neutral
Formula: C19H17NO5S
SMILES:   S(OC=1c2c(N(C)C(=O)C=1C(=O)C)cccc2)(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C19H17NO5S/c1-12-8-10-14(11-9-12)26(23,24)25-18-15-6-4-5-7-16(15)20(3)19(22)17(18)13(2)21/h4-11H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.478 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.413 g/mol  logS: -5.06478  SlogP: 2.67702  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0353171  Sterimol/B1: 2.8239  Sterimol/B2: 4.31309  Sterimol/B3: 5.36601
  Sterimol/B4: 6.46104  Sterimol/L: 16.3409 
 
 Surface and Volume Properties
  Accessible surface: 584.91  Positive charged surface: 327.276  Negative charged surface: 257.634  Volume: 326.625
  Hydrophobic surface: 487.496  Hydrophilic surface: 97.414
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.