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ENAMINE-ZINC06651972

 MMsINC code: MMs01692576
Type: Neutral
Formula: C23H19N3O2S
SMILES:   S(CC(=O)N1c2c(OCC1c1ccccc1)cccc2)c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C23H19N3O2S/c27-22(15-29-23-24-17-10-4-5-11-18(17)25-23)26-19-12-6-7-13-21(19)28-14-20(26)16-8-2-1-3-9-16/h1-13,20H,14-15H2,(H,24,25)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.49 g/mol  logS: -7.28528  SlogP: 4.9174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.075605  Sterimol/B1: 2.19954  Sterimol/B2: 2.38467  Sterimol/B3: 6.12769
  Sterimol/B4: 8.5688  Sterimol/L: 18.4047 
 
 Surface and Volume Properties
  Accessible surface: 649.84  Positive charged surface: 368.534  Negative charged surface: 281.306  Volume: 372.125
  Hydrophobic surface: 536.773  Hydrophilic surface: 113.067
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.