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NIH-ZINC04001632

 MMsINC code: MMs02526490
Type: Neutral
Formula: C22H29N3O4S
SMILES:   S(=O)(=O)(Nc1cc(ccc1N1CCCCC1)C(=O)NCCOC)c1ccc(cc1)C
InChI:   InChI=1/C22H29N3O4S/c1-17-6-9-19(10-7-17)30(27,28)24-20-16-18(22(26)23-12-15-29-2)8-11-21(20)25-13-4-3-5-14-25/h6-11,16,24H,3-5,12-15H2,1-2H3,(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.525 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.557 g/mol  logS: -4.49097  SlogP: 3.16232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185404  Sterimol/B1: 2.39219  Sterimol/B2: 2.53394  Sterimol/B3: 7.45726
  Sterimol/B4: 11.4195  Sterimol/L: 16.2996 
 
 Surface and Volume Properties
  Accessible surface: 716.936  Positive charged surface: 499.979  Negative charged surface: 216.956  Volume: 409.5
  Hydrophobic surface: 588.618  Hydrophilic surface: 128.318
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules: no related molecules available.