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ASINEX-ZINC00871078

 MMsINC code: MMs00201817
Type: Neutral
Formula: C24H21N3O2S
SMILES:   S(CC(=O)N\N=C\c1c2c(ccc1O)cccc2)c1cc(nc2c1cc(cc2)C)C
InChI:   InChI=1/C24H21N3O2S/c1-15-7-9-21-19(11-15)23(12-16(2)26-21)30-14-24(29)27-25-13-20-18-6-4-3-5-17(18)8-10-22(20)28/h3-13,28H,14H2,1-2H3,(H,27,29)/b25-13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.517 g/mol  logS: -7.47777  SlogP: 4.95284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0031292  Sterimol/B1: 2.02916  Sterimol/B2: 2.34362  Sterimol/B3: 2.58355
  Sterimol/B4: 9.41409  Sterimol/L: 21.4905 
 
 Surface and Volume Properties
  Accessible surface: 712.377  Positive charged surface: 411.926  Negative charged surface: 284.204  Volume: 393.375
  Hydrophobic surface: 562.045  Hydrophilic surface: 150.332
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.