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NIH-ZINC02865363

 MMsINC code: MMs02524528
Type: Neutral
Formula: C22H25N3O5S
SMILES:   S(=O)(=O)(N1CCOCC1)c1ccc(NC(=O)C2CC(=O)N(C2)c2ccc(cc2)C)cc1
InChI:   InChI=1/C22H25N3O5S/c1-16-2-6-19(7-3-16)25-15-17(14-21(25)26)22(27)23-18-4-8-20(9-5-18)31(28,29)24-10-12-30-13-11-24/h2-9,17H,10-15H2,1H3,(H,23,27)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.1527 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 443.524 g/mol  logS: -3.94361  SlogP: 2.00752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0172938  Sterimol/B1: 2.84489  Sterimol/B2: 3.76459  Sterimol/B3: 3.80908
  Sterimol/B4: 6.02974  Sterimol/L: 22.687 
 
 Surface and Volume Properties
  Accessible surface: 714.763  Positive charged surface: 460.856  Negative charged surface: 253.907  Volume: 400.375
  Hydrophobic surface: 575.065  Hydrophilic surface: 139.698
 
 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.