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NIH-ZINC06577111

 MMsINC code: MMs02541383
Type: Neutral
Formula: C22H29N3O7S
SMILES:   S(=O)(=O)(N(CC(=O)N1CCC(CC1)C(OCC)=O)c1ccc(OC)cc1)c1c(noc1C)
C
InChI:   InChI=1/C22H29N3O7S/c1-5-31-22(27)17-10-12-24(13-11-17)20(26)14-25(18-6-8-19(30-4)9-7-18)33(28,29)21-15(2)23-32-16(21)3/h6-9,17H,5,10-14H2,1-4H3

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Potential Energy
Epot(MMFF94)=95.8493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 479.554 g/mol  logS: -3.55663  SlogP: 2.29704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0557164  Sterimol/B1: 2.5317  Sterimol/B2: 5.10196  Sterimol/B3: 6.24003
  Sterimol/B4: 6.50354  Sterimol/L: 19.7888 
 
 Surface and Volume Properties
  Accessible surface: 735.976  Positive charged surface: 488.225  Negative charged surface: 247.751  Volume: 431.375
  Hydrophobic surface: 587.303  Hydrophilic surface: 148.673
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.