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ASINEX-ZINC00871084

 MMsINC code: MMs00201820
Type: Neutral
Formula: C20H19N3O2S
SMILES:   S(CC(=O)N\N=C\c1ccc(O)cc1)c1cc(nc2c1cc(cc2)C)C
InChI:   InChI=1/C20H19N3O2S/c1-13-3-8-18-17(9-13)19(10-14(2)22-18)26-12-20(25)23-21-11-15-4-6-16(24)7-5-15/h3-11,24H,12H2,1-2H3,(H,23,25)/b21-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.516 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.457 g/mol  logS: -5.59989  SlogP: 3.79964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00396354  Sterimol/B1: 1.969  Sterimol/B2: 2.37813  Sterimol/B3: 2.51464
  Sterimol/B4: 9.59789  Sterimol/L: 20.689 
 
 Surface and Volume Properties
  Accessible surface: 661.189  Positive charged surface: 390.901  Negative charged surface: 264.978  Volume: 348.875
  Hydrophobic surface: 486.607  Hydrophilic surface: 174.582
 
 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.