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NIH-ZINC00918322

 MMsINC code: MMs02522367
Type: Neutral
Formula: C22H24N2O7S
SMILES:   S(=O)(=O)(N(CC1=Cc2cc(OC)ccc2NC1=O)CCO)c1cc(ccc1)C(OCC)=O
InChI:   InChI=1/C22H24N2O7S/c1-3-31-22(27)15-5-4-6-19(13-15)32(28,29)24(9-10-25)14-17-11-16-12-18(30-2)7-8-20(16)23-21(17)26/h4-8,11-13,25H,3,9-10,14H2,1-2H3,(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.7232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.507 g/mol  logS: -4.48946  SlogP: 1.8906  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190569  Sterimol/B1: 2.23622  Sterimol/B2: 3.83403  Sterimol/B3: 6.04895
  Sterimol/B4: 10.2235  Sterimol/L: 16.7787 
 
 Surface and Volume Properties
  Accessible surface: 707.97  Positive charged surface: 485.601  Negative charged surface: 222.369  Volume: 408.25
  Hydrophobic surface: 504.042  Hydrophilic surface: 203.928
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.