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ENAMINE-ZINC06651968

 MMsINC code: MMs01692571
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.843 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: 0.0731223  Sterimol/B1: 2.13294  Sterimol/B2: 2.47032  Sterimol/B3: 5.96433
  Sterimol/B4: 8.75907  Sterimol/L: 18.3571 
 
 Surface and Volume Properties
  Accessible surface: 651.415  Positive charged surface: 366.973  Negative charged surface: 284.441  Volume: 371.5
  Hydrophobic surface: 538.163  Hydrophilic surface: 113.252
 
 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.