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CHEMBRIDGE-ZINC02882912

 MMsINC code: MMs00734627
Type: Neutral
Formula: C23H19N3O2S2
SMILES:   s1c2c(nc1-c1ccccc1NC(=S)NC(=O)c1cccc(C)c1OC)cccc2
InChI:   InChI=1/C23H19N3O2S2/c1-14-8-7-10-16(20(14)28-2)21(27)26-23(29)25-17-11-4-3-9-15(17)22-24-18-12-5-6-13-19(18)30-22/h3-13H,1-2H3,(H2,25,26,27,29)

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Potential Energy
Epot(MMFF94)=172.266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 433.556 g/mol  logS: -8.39998  SlogP: 5.40712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.060832  Sterimol/B1: 4.08218  Sterimol/B2: 4.20701  Sterimol/B3: 6.21172
  Sterimol/B4: 7.65885  Sterimol/L: 17.8626 
 
 Surface and Volume Properties
  Accessible surface: 690.047  Positive charged surface: 391.619  Negative charged surface: 298.428  Volume: 395.125
  Hydrophobic surface: 582.617  Hydrophilic surface: 107.43
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.