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ENAMINE-ZINC02662621

 MMsINC code: MMs01283257
Type: Neutral
Formula: C23H21N3O4S
SMILES:   S(=O)(=O)(Nc1ccccc1OC)c1cc2nc(oc2cc1)Nc1cc2CCCc2cc1
InChI:   InChI=1/C23H21N3O4S/c1-29-21-8-3-2-7-19(21)26-31(27,28)18-11-12-22-20(14-18)25-23(30-22)24-17-10-9-15-5-4-6-16(15)13-17/h2-3,7-14,26H,4-6H2,1H3,(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.5035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.504 g/mol  logS: -7.31019  SlogP: 4.86944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111659  Sterimol/B1: 2.39356  Sterimol/B2: 4.27157  Sterimol/B3: 6.51957
  Sterimol/B4: 7.89058  Sterimol/L: 17.2778 
 
 Surface and Volume Properties
  Accessible surface: 700.791  Positive charged surface: 441.647  Negative charged surface: 259.144  Volume: 388.75
  Hydrophobic surface: 555.144  Hydrophilic surface: 145.647
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.