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KEYORGANICS-ZINC01391696

 MMsINC code: MMs02100133
Type: Neutral
Formula: C15H20N2O6S
SMILES:   S(=O)(=O)(N1CCNC(=O)C1CC(OCC)=O)c1ccc(OC)cc1
InChI:   InChI=1/C15H20N2O6S/c1-3-23-14(18)10-13-15(19)16-8-9-17(13)24(20,21)12-6-4-11(22-2)5-7-12/h4-7,13H,3,8-10H2,1-2H3,(H,16,19)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=65.8384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.399 g/mol  logS: -2.28753  SlogP: 0.1375  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0878279  Sterimol/B1: 3.22406  Sterimol/B2: 4.20464  Sterimol/B3: 4.56614
  Sterimol/B4: 5.90615  Sterimol/L: 17.8613 
 
 Surface and Volume Properties
  Accessible surface: 577.949  Positive charged surface: 393.886  Negative charged surface: 184.063  Volume: 311.625
  Hydrophobic surface: 404.756  Hydrophilic surface: 173.193
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.