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CHEMBRIDGE-ZINC04691278

 MMsINC code: MMs00777242
Type: Neutral
Formula: C22H19N3O2S
SMILES:   S(CC(=O)Nc1cc2c(cc1)cccc2)C=1NC(CC(=O)N=1)c1ccccc1
InChI:   InChI=1/C22H19N3O2S/c26-20-13-19(16-7-2-1-3-8-16)24-22(25-20)28-14-21(27)23-18-11-10-15-6-4-5-9-17(15)12-18/h1-12,19H,13-14H2,(H,23,27)(H,24,25,26)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.2237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.479 g/mol  logS: -6.966  SlogP: 4.2242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0556939  Sterimol/B1: 2.43147  Sterimol/B2: 2.52757  Sterimol/B3: 5.99305
  Sterimol/B4: 6.91577  Sterimol/L: 19.7685 
 
 Surface and Volume Properties
  Accessible surface: 659.397  Positive charged surface: 359.249  Negative charged surface: 289.332  Volume: 361.125
  Hydrophobic surface: 503.429  Hydrophilic surface: 155.968
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.