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NIH-ZINC04195456

 MMsINC code: MMs02533243
Type: Neutral
Formula: C22H26N2O5S
SMILES:   S1(=O)(=O)CC(NC(=O)CN(C(=O)COc2ccccc2-c2ccccc2)CC)CC1
InChI:   InChI=1/C22H26N2O5S/c1-2-24(14-21(25)23-18-12-13-30(27,28)16-18)22(26)15-29-20-11-7-6-10-19(20)17-8-4-3-5-9-17/h3-11,18H,2,12-16H2,1H3,(H,23,25)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.42 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.525 g/mol  logS: -4.88978  SlogP: 1.8842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0785736  Sterimol/B1: 2.48825  Sterimol/B2: 3.29568  Sterimol/B3: 5.36739
  Sterimol/B4: 10.7548  Sterimol/L: 18.4451 
 
 Surface and Volume Properties
  Accessible surface: 716.08  Positive charged surface: 422.473  Negative charged surface: 289.213  Volume: 399.75
  Hydrophobic surface: 560.728  Hydrophilic surface: 155.352
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.