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ENAMINE-ZINC02650344

 MMsINC code: MMs01274988
Type: Neutral
Formula: C22H23N3O4S
SMILES:   S(=O)(=O)(NCC(=O)NCC(=O)Nc1cc2c(cc1)cccc2)c1cc(C)c(cc1)C
InChI:   InChI=1/C22H23N3O4S/c1-15-7-10-20(11-16(15)2)30(28,29)24-14-21(26)23-13-22(27)25-19-9-8-17-5-3-4-6-18(17)12-19/h3-12,24H,13-14H2,1-2H3,(H,23,26)(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.0141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.509 g/mol  logS: -6.21758  SlogP: 2.48984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.028557  Sterimol/B1: 2.58599  Sterimol/B2: 2.90741  Sterimol/B3: 5.09036
  Sterimol/B4: 8.25997  Sterimol/L: 19.9472 
 
 Surface and Volume Properties
  Accessible surface: 721.403  Positive charged surface: 401.232  Negative charged surface: 309.262  Volume: 392.375
  Hydrophobic surface: 539.125  Hydrophilic surface: 182.278
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.