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ENAMINE-ZINC03513745

 MMsINC code: MMs01484673
Type: Neutral
Formula: C22H22N2O6S
SMILES:   S(=O)(=O)(N1c2c(CC1C)cccc2)c1cc(ccc1)C(OCC(=O)N1CCCC1=O)=O
InChI:   InChI=1/C22H22N2O6S/c1-15-12-16-6-2-3-9-19(16)24(15)31(28,29)18-8-4-7-17(13-18)22(27)30-14-21(26)23-11-5-10-20(23)25/h2-4,6-9,13,15H,5,10-12,14H2,1H3/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=83.7318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.492 g/mol  logS: -4.70153  SlogP: 2.13227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0565915  Sterimol/B1: 2.45588  Sterimol/B2: 3.53637  Sterimol/B3: 5.4282
  Sterimol/B4: 8.35581  Sterimol/L: 20.2765 
 
 Surface and Volume Properties
  Accessible surface: 690.873  Positive charged surface: 407.953  Negative charged surface: 282.92  Volume: 392.375
  Hydrophobic surface: 519.369  Hydrophilic surface: 171.504
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.