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CHEMBRIDGE-ZINC00644876

 MMsINC code: MMs00637691
Type: Neutral
Formula: C22H24N2O3S
SMILES:   S(c1c(nn(C(C)(C)C)c1OC(=O)c1ccc(OC)cc1)C)c1ccccc1
InChI:   InChI=1/C22H24N2O3S/c1-15-19(28-18-9-7-6-8-10-18)20(24(23-15)22(2,3)4)27-21(25)16-11-13-17(26-5)14-12-16/h6-14H,1-5H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.511 g/mol  logS: -6.33091  SlogP: 5.63702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174187  Sterimol/B1: 2.51081  Sterimol/B2: 5.92044  Sterimol/B3: 5.96585
  Sterimol/B4: 7.87958  Sterimol/L: 16.1425 
 
 Surface and Volume Properties
  Accessible surface: 673.744  Positive charged surface: 409.551  Negative charged surface: 264.193  Volume: 383
  Hydrophobic surface: 592.274  Hydrophilic surface: 81.47
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.