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ASINEX-ZINC00871108

 MMsINC code: MMs00201832
Type: Neutral
Formula: C21H21N3O2S
SMILES:   S(CC(=O)N\N=C\c1ccc(O)cc1)c1cc(nc2c1cc(cc2C)C)C
InChI:   InChI=1/C21H21N3O2S/c1-13-8-14(2)21-18(9-13)19(10-15(3)23-21)27-12-20(26)24-22-11-16-4-6-17(25)7-5-16/h4-11,25H,12H2,1-3H3,(H,24,26)/b22-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.8 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.484 g/mol  logS: -5.76036  SlogP: 4.10806  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00448593  Sterimol/B1: 1.969  Sterimol/B2: 2.51448  Sterimol/B3: 2.56178
  Sterimol/B4: 9.63611  Sterimol/L: 21.6329 
 
 Surface and Volume Properties
  Accessible surface: 687.381  Positive charged surface: 417.623  Negative charged surface: 264.447  Volume: 365.625
  Hydrophobic surface: 520.254  Hydrophilic surface: 167.127
 
 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.