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NIH-ZINC06129960

 MMsINC code: MMs02537045
Type: Neutral
Formula: C22H27N3O4S
SMILES:   S(=O)(=O)(N1CCN(C(=O)CN2CCOCC2)C1c1ccccc1)c1ccc(cc1)C
InChI:   InChI=1/C22H27N3O4S/c1-18-7-9-20(10-8-18)30(27,28)25-12-11-24(22(25)19-5-3-2-4-6-19)21(26)17-23-13-15-29-16-14-23/h2-10,22H,11-17H2,1H3/t22-/m1/s1

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Potential Energy
Epot(MMFF94)=94.292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.541 g/mol  logS: -3.82578  SlogP: 1.95442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130389  Sterimol/B1: 2.35698  Sterimol/B2: 3.18384  Sterimol/B3: 5.77623
  Sterimol/B4: 9.40971  Sterimol/L: 18.4576 
 
 Surface and Volume Properties
  Accessible surface: 690.484  Positive charged surface: 476.431  Negative charged surface: 214.053  Volume: 401.75
  Hydrophobic surface: 618.445  Hydrophilic surface: 72.039
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs02537046
NIH-ZINC06129960