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IFLAB-ZINC04486150

 MMsINC code: MMs02053978
Type: Neutral
Formula: C22H23N3O3S
SMILES:   S1\C(=C/c2cc(OC)c(O)cc2)\C(=O)N=C1N1CCN(CC1)c1cc(ccc1)C
InChI:   InChI=1/C22H23N3O3S/c1-15-4-3-5-17(12-15)24-8-10-25(11-9-24)22-23-21(27)20(29-22)14-16-6-7-18(26)19(13-16)28-2/h3-7,12-14,26H,8-11H2,1-2H3/b20-14+

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Potential Energy
Epot(MMFF94)=175.92 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.51 g/mol  logS: -5.11238  SlogP: 3.50172  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.046831  Sterimol/B1: 2.83678  Sterimol/B2: 3.71954  Sterimol/B3: 5.13771
  Sterimol/B4: 5.87101  Sterimol/L: 21.2524 
 
 Surface and Volume Properties
  Accessible surface: 685.791  Positive charged surface: 462.841  Negative charged surface: 222.95  Volume: 383.5
  Hydrophobic surface: 518.326  Hydrophilic surface: 167.465
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.