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ENAMINE-ZINC05018615

 MMsINC code: MMs01575583
Type: Neutral
Formula: C22H22N2O4S
SMILES:   S(C(C(=O)c1ccc(cc1)C(C)(C)C)C)c1oc(nn1)-c1cc2OCOc2cc1
InChI:   InChI=1/C22H22N2O4S/c1-13(19(25)14-5-8-16(9-6-14)22(2,3)4)29-21-24-23-20(28-21)15-7-10-17-18(11-15)27-12-26-17/h5-11,13H,12H2,1-4H3/t13-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.494 g/mol  logS: -9.37619  SlogP: 5.1263  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0257064  Sterimol/B1: 1.969  Sterimol/B2: 3.79246  Sterimol/B3: 5.63497
  Sterimol/B4: 5.72839  Sterimol/L: 21.9969 
 
 Surface and Volume Properties
  Accessible surface: 685.365  Positive charged surface: 393.547  Negative charged surface: 291.818  Volume: 381.375
  Hydrophobic surface: 438.693  Hydrophilic surface: 246.672
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.