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ENAMINE-ZINC03554415

 MMsINC code: MMs01505612
Type: Neutral
Formula: C23H28N2O5S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)NCc1ccc(cc1)C)c1cc2OCCCOc2cc1
InChI:   InChI=1/C23H28N2O5S/c1-17-3-5-18(6-4-17)16-24-23(26)19-9-11-25(12-10-19)31(27,28)20-7-8-21-22(15-20)30-14-2-13-29-21/h3-8,15,19H,2,9-14,16H2,1H3,(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.0248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.552 g/mol  logS: -4.47306  SlogP: 3.13982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0796864  Sterimol/B1: 3.62955  Sterimol/B2: 3.80211  Sterimol/B3: 5.27361
  Sterimol/B4: 7.25125  Sterimol/L: 20.3139 
 
 Surface and Volume Properties
  Accessible surface: 726.485  Positive charged surface: 485.507  Negative charged surface: 240.978  Volume: 411.75
  Hydrophobic surface: 604.472  Hydrophilic surface: 122.013
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.