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NIH-ZINC04102101

 MMsINC code: MMs02531598
Type: Neutral
Formula: C21H29N3O6S
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)Nc1cc(OCC)ccc1OCC)c1c(noc1C)C
InChI:   InChI=1/C21H29N3O6S/c1-5-28-17-9-10-19(29-6-2)18(12-17)22-21(25)16-8-7-11-24(13-16)31(26,27)20-14(3)23-30-15(20)4/h9-10,12,16H,5-8,11,13H2,1-4H3,(H,22,25)/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=85.9948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 451.544 g/mol  logS: -3.63204  SlogP: 3.12824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0744744  Sterimol/B1: 1.971  Sterimol/B2: 3.37192  Sterimol/B3: 5.6581
  Sterimol/B4: 11.6158  Sterimol/L: 17.6731 
 
 Surface and Volume Properties
  Accessible surface: 737.912  Positive charged surface: 474.55  Negative charged surface: 263.362  Volume: 412.625
  Hydrophobic surface: 581.368  Hydrophilic surface: 156.544
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.