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PUBCHEM-ZINC01030444

 MMsINC code: MMs02760122
Type: Neutral
Formula: C19H18N2O4S
SMILES:   S(=O)(=O)(N(CC(OC)=O)c1c2ncccc2ccc1)c1ccc(cc1)C
InChI:   InChI=1/C19H18N2O4S/c1-14-8-10-16(11-9-14)26(23,24)21(13-18(22)25-2)17-7-3-5-15-6-4-12-20-19(15)17/h3-12H,13H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.1966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.429 g/mol  logS: -4.59293  SlogP: 2.91152  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.109869  Sterimol/B1: 3.07916  Sterimol/B2: 3.28098  Sterimol/B3: 4.7559
  Sterimol/B4: 8.06064  Sterimol/L: 14.8678 
 
 Surface and Volume Properties
  Accessible surface: 577.117  Positive charged surface: 356.144  Negative charged surface: 216.157  Volume: 336.25
  Hydrophobic surface: 492.059  Hydrophilic surface: 85.058
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.