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ENAMINE-ZINC03227581

 MMsINC code: MMs01317185
Type: Neutral
Formula: C25H22N2O7S
SMILES:   S(=O)(=O)(N1CCOCC1)c1ccc(NC(=O)COc2cc3OC(=O)c4c(-c3cc2)cccc4
)cc1
InChI:   InChI=1/C25H22N2O7S/c28-24(26-17-5-8-19(9-6-17)35(30,31)27-11-13-32-14-12-27)16-33-18-7-10-21-20-3-1-2-4-22(20)25(29)34-23(21)15-18/h1-10,15H,11-14,16H2,(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.849 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 494.524 g/mol  logS: -6.94341  SlogP: 2.9246  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0177247  Sterimol/B1: 2.4361  Sterimol/B2: 3.05833  Sterimol/B3: 5.02098
  Sterimol/B4: 6.12826  Sterimol/L: 24.7156 
 
 Surface and Volume Properties
  Accessible surface: 767.646  Positive charged surface: 448.103  Negative charged surface: 308.6  Volume: 429.5
  Hydrophobic surface: 585.472  Hydrophilic surface: 182.174
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.