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ENAMINE-ZINC02726113

 MMsINC code: MMs01286612
Type: Neutral
Formula: C22H23N3O4S
SMILES:   S(=O)(=O)(N(CC)c1ccccc1)c1ccc(nc1)NCC1Oc2c(OC1)cccc2
InChI:   InChI=1/C22H23N3O4S/c1-2-25(17-8-4-3-5-9-17)30(26,27)19-12-13-22(24-15-19)23-14-18-16-28-20-10-6-7-11-21(20)29-18/h3-13,15,18H,2,14,16H2,1H3,(H,23,24)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.9968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.509 g/mol  logS: -4.34303  SlogP: 3.5487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0846485  Sterimol/B1: 2.49313  Sterimol/B2: 3.20054  Sterimol/B3: 5.48351
  Sterimol/B4: 7.24325  Sterimol/L: 20.0825 
 
 Surface and Volume Properties
  Accessible surface: 690.956  Positive charged surface: 416.07  Negative charged surface: 274.886  Volume: 392
  Hydrophobic surface: 554.509  Hydrophilic surface: 136.447
 
 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.