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IBS-ZINC02219477

 MMsINC code: MMs01806718
Type: Neutral
Formula: C19H25N3O5S
SMILES:   S(CC(NC(=O)C)C(=O)NC(CO)(CO)CO)c1cc(nc2c1cccc2)C
InChI:   InChI=1/C19H25N3O5S/c1-12-7-17(14-5-3-4-6-15(14)20-12)28-8-16(21-13(2)26)18(27)22-19(9-23,10-24)11-25/h3-7,16,23-25H,8-11H2,1-2H3,(H,21,26)(H,22,27)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=125.805 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.491 g/mol  logS: -3.05309  SlogP: -0.02808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103041  Sterimol/B1: 2.28032  Sterimol/B2: 2.91153  Sterimol/B3: 5.36852
  Sterimol/B4: 9.70642  Sterimol/L: 17.1714 
 
 Surface and Volume Properties
  Accessible surface: 673.267  Positive charged surface: 459.706  Negative charged surface: 207.969  Volume: 373.875
  Hydrophobic surface: 458.975  Hydrophilic surface: 214.292
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.