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ENAMINE-ZINC03427504

 MMsINC code: MMs01435449
Type: Neutral
Formula: C22H24N4O6S2
SMILES:   S(CC(=O)Nc1ccccc1OCC)c1oc(nn1)-c1cc(S(=O)(=O)N2CCOCC2)ccc1
InChI:   InChI=1/C22H24N4O6S2/c1-2-31-19-9-4-3-8-18(19)23-20(27)15-33-22-25-24-21(32-22)16-6-5-7-17(14-16)34(28,29)26-10-12-30-13-11-26/h3-9,14H,2,10-13,15H2,1H3,(H,23,27)

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Potential Energy
Epot(MMFF94)=111.187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 504.588 g/mol  logS: -7.55411  SlogP: 2.887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0121316  Sterimol/B1: 2.2475  Sterimol/B2: 3.15609  Sterimol/B3: 4.16892
  Sterimol/B4: 9.8399  Sterimol/L: 23.3341 
 
 Surface and Volume Properties
  Accessible surface: 801.982  Positive charged surface: 495.27  Negative charged surface: 306.712  Volume: 437.125
  Hydrophobic surface: 563.287  Hydrophilic surface: 238.695
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.