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NIH-ZINC04110992

 MMsINC code: MMs02532263
Type: Neutral
Formula: C21H29N3O6S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)Nc1cc(OCC)ccc1OCC)c1c(noc1C)C
InChI:   InChI=1/C21H29N3O6S/c1-5-28-17-7-8-19(29-6-2)18(13-17)22-21(25)16-9-11-24(12-10-16)31(26,27)20-14(3)23-30-15(20)4/h7-8,13,16H,5-6,9-12H2,1-4H3,(H,22,25)

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Potential Energy
Epot(MMFF94)=84.2743 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: 0.0941479  Sterimol/B1: 2.04227  Sterimol/B2: 4.51126  Sterimol/B3: 5.05097
  Sterimol/B4: 11.4101  Sterimol/L: 16.9271 
 
 Surface and Volume Properties
  Accessible surface: 734.348  Positive charged surface: 475.172  Negative charged surface: 259.176  Volume: 413
  Hydrophobic surface: 572.421  Hydrophilic surface: 161.927
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.