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ENAMINE-ZINC04846650

 MMsINC code: MMs01557488
Type: Neutral
Formula: C21H24N2O4S
SMILES:   S1(=O)(=O)N(CC(=O)NC(C)c2ccc(cc2)CC(C)C)C(=O)c2c1cccc2
InChI:   InChI=1/C21H24N2O4S/c1-14(2)12-16-8-10-17(11-9-16)15(3)22-20(24)13-23-21(25)18-6-4-5-7-19(18)28(23,26)27/h4-11,14-15H,12-13H2,1-3H3,(H,22,24)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.2928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.499 g/mol  logS: -6.11373  SlogP: 3.00247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0405304  Sterimol/B1: 2.81821  Sterimol/B2: 3.10452  Sterimol/B3: 4.56331
  Sterimol/B4: 5.58042  Sterimol/L: 21.6509 
 
 Surface and Volume Properties
  Accessible surface: 672.923  Positive charged surface: 385.578  Negative charged surface: 287.345  Volume: 373.25
  Hydrophobic surface: 482.977  Hydrophilic surface: 189.946
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.