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ENAMINE-ZINC03564675

 MMsINC code: MMs01510770
Type: Neutral
Formula: C22H22N2O6S
SMILES:   S(=O)(=O)(N1CCCCC1)c1ccc(cc1)C(OCCN1C(=O)c2c(cccc2)C1=O)=O
InChI:   InChI=1/C22H22N2O6S/c25-20-18-6-2-3-7-19(18)21(26)24(20)14-15-30-22(27)16-8-10-17(11-9-16)31(28,29)23-12-4-1-5-13-23/h2-3,6-11H,1,4-5,12-15H2

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Potential Energy
Epot(MMFF94)=54.9104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.492 g/mol  logS: -4.77851  SlogP: 2.3142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0656667  Sterimol/B1: 2.58551  Sterimol/B2: 2.72607  Sterimol/B3: 5.1233
  Sterimol/B4: 9.23968  Sterimol/L: 16.7519 
 
 Surface and Volume Properties
  Accessible surface: 695.5  Positive charged surface: 418.796  Negative charged surface: 276.704  Volume: 390.125
  Hydrophobic surface: 541.866  Hydrophilic surface: 153.634
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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: 1
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Ions/Tautomers related molecules: no related molecules available.