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ENAMINE-ZINC02652579

 MMsINC code: MMs01276409
Type: Neutral
Formula: C20H24N2O4S
SMILES:   S(=O)(=O)(N1Cc2c(CC1C(=O)Nc1ccc(OCC)cc1)cccc2)CC
InChI:   InChI=1/C20H24N2O4S/c1-3-26-18-11-9-17(10-12-18)21-20(23)19-13-15-7-5-6-8-16(15)14-22(19)27(24,25)4-2/h5-12,19H,3-4,13-14H2,1-2H3,(H,21,23)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.488 g/mol  logS: -4.12758  SlogP: 3.06677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.03016  Sterimol/B1: 3.29265  Sterimol/B2: 3.32329  Sterimol/B3: 3.91122
  Sterimol/B4: 6.61308  Sterimol/L: 19.9006 
 
 Surface and Volume Properties
  Accessible surface: 637.283  Positive charged surface: 395.99  Negative charged surface: 241.293  Volume: 360.375
  Hydrophobic surface: 514.664  Hydrophilic surface: 122.619
 
 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.