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PUBCHEM-ZINC01092896

 MMsINC code: MMs02768172
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-/m1/s1

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Potential Energy
Epot(MMFF94)=154.642 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: 0.0939739  Sterimol/B1: 2.58293  Sterimol/B2: 2.74299  Sterimol/B3: 4.32217
  Sterimol/B4: 10.9407  Sterimol/L: 15.7155 
 
 Surface and Volume Properties
  Accessible surface: 647.391  Positive charged surface: 371.336  Negative charged surface: 276.055  Volume: 381.75
  Hydrophobic surface: 571.018  Hydrophilic surface: 76.373
 
 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.