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IFLAB-ZINC02457771

 MMsINC code: MMs01990830
Type: Neutral
Formula: C20H22N2O7S
SMILES:   S(=O)(=O)(N1CCN(CC1)C(=O)COc1ccc(O)cc1)c1cc2OCCOc2cc1
InChI:   InChI=1/C20H22N2O7S/c23-15-1-3-16(4-2-15)29-14-20(24)21-7-9-22(10-8-21)30(25,26)17-5-6-18-19(13-17)28-12-11-27-18/h1-6,13,23H,7-12,14H2

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Potential Energy
Epot(MMFF94)=107.556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.469 g/mol  logS: -3.24623  SlogP: 1.0753  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0723833  Sterimol/B1: 2.78123  Sterimol/B2: 3.29646  Sterimol/B3: 6.09126
  Sterimol/B4: 6.24201  Sterimol/L: 20.6661 
 
 Surface and Volume Properties
  Accessible surface: 676.818  Positive charged surface: 444.632  Negative charged surface: 232.186  Volume: 375.125
  Hydrophobic surface: 510.899  Hydrophilic surface: 165.919
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.