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COMGENEX-ZINC04717786

 MMsINC code: MMs01155059
Type: Neutral
Formula: C17H24N2O5S
SMILES:   S1CC(N(C(=O)C)C1c1cc(OC)c(OC)cc1)C(=O)NCCOC
InChI:   InChI=1/C17H24N2O5S/c1-11(20)19-13(16(21)18-7-8-22-2)10-25-17(19)12-5-6-14(23-3)15(9-12)24-4/h5-6,9,13,17H,7-8,10H2,1-4H3,(H,18,21)/t13-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.924 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.454 g/mol  logS: -2.8698  SlogP: 1.5244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148578  Sterimol/B1: 2.48204  Sterimol/B2: 3.47858  Sterimol/B3: 7.23372
  Sterimol/B4: 7.91104  Sterimol/L: 16.8087 
 
 Surface and Volume Properties
  Accessible surface: 624.962  Positive charged surface: 497.17  Negative charged surface: 127.792  Volume: 343
  Hydrophobic surface: 510.609  Hydrophilic surface: 114.353
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.