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IBS-ZINC02206249

 MMsINC code: MMs01802560
Type: Neutral
Formula: C22H23N3O3S
SMILES:   S(C)c1ccc(cc1)C1N(CCCOC)C(=O)c2n[nH]c(c12)-c1ccccc1O
InChI:   InChI=1/C22H23N3O3S/c1-28-13-5-12-25-21(14-8-10-15(29-2)11-9-14)18-19(23-24-20(18)22(25)27)16-6-3-4-7-17(16)26/h3-4,6-11,21,26H,5,12-13H2,1-2H3,(H,23,24)/t21-/m0/s1

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Potential Energy
Epot(MMFF94)=122.023 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.51 g/mol  logS: -5.30332  SlogP: 4.1814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174195  Sterimol/B1: 2.65933  Sterimol/B2: 4.76748  Sterimol/B3: 6.45467
  Sterimol/B4: 8.98547  Sterimol/L: 16.3928 
 
 Surface and Volume Properties
  Accessible surface: 670.15  Positive charged surface: 436.605  Negative charged surface: 233.545  Volume: 386.25
  Hydrophobic surface: 491.345  Hydrophilic surface: 178.805
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.