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IBS-ZINC06661349

 MMsINC code: MMs01961790
Type: Neutral
Formula: C19H22N2O4S
SMILES:   s1c2c(CC(OC2)(C)C)c(C(OC)=O)c1NC(=O)NCc1ccccc1
InChI:   InChI=1/C19H22N2O4S/c1-19(2)9-13-14(11-25-19)26-16(15(13)17(22)24-3)21-18(23)20-10-12-7-5-4-6-8-12/h4-8H,9-11H2,1-3H3,(H2,20,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.5844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.461 g/mol  logS: -4.65024  SlogP: 4.24047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0455711  Sterimol/B1: 3.07104  Sterimol/B2: 4.1462  Sterimol/B3: 4.8193
  Sterimol/B4: 6.17226  Sterimol/L: 19.2961 
 
 Surface and Volume Properties
  Accessible surface: 652.265  Positive charged surface: 426.432  Negative charged surface: 225.832  Volume: 348
  Hydrophobic surface: 495.431  Hydrophilic surface: 156.834
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.