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PUBCHEM-ZINC05457331

 MMsINC code: MMs03275275
Type: Neutral
Formula: C23H21N3O2S
SMILES:   s1cccc1\C=C\1/N=C(N(C/1=O)C=1C=CC(N(C(=O)C)C)CC=1)c1ccccc1
InChI:   InChI=1/C23H21N3O2S/c1-16(27)25(2)18-10-12-19(13-11-18)26-22(17-7-4-3-5-8-17)24-21(23(26)28)15-20-9-6-14-29-20/h3-10,12-15,18H,11H2,1-2H3/b21-15+/t18-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=148.351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.506 g/mol  logS: -5.38377  SlogP: 4.0687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128045  Sterimol/B1: 2.50562  Sterimol/B2: 2.5271  Sterimol/B3: 5.55348
  Sterimol/B4: 11.7451  Sterimol/L: 15.625 
 
 Surface and Volume Properties
  Accessible surface: 644.402  Positive charged surface: 366.696  Negative charged surface: 277.707  Volume: 380.125
  Hydrophobic surface: 569.188  Hydrophilic surface: 75.214
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.