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ASINEX-ZINC00845612

 MMsINC code: MMs00189803
Type: Neutral
Formula: C19H19N3O3S
SMILES:   S=C1NC(C(C(=O)Nc2ccc(OC)cc2)=C(N1)C)c1ccc(O)cc1
InChI:   InChI=1/C19H19N3O3S/c1-11-16(18(24)21-13-5-9-15(25-2)10-6-13)17(22-19(26)20-11)12-3-7-14(23)8-4-12/h3-10,17,23H,1-2H3,(H,21,24)(H2,20,22,26)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.5666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.445 g/mol  logS: -5.01089  SlogP: 2.9278  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118346  Sterimol/B1: 2.31121  Sterimol/B2: 2.55327  Sterimol/B3: 4.94431
  Sterimol/B4: 9.90483  Sterimol/L: 17.5973 
 
 Surface and Volume Properties
  Accessible surface: 608.223  Positive charged surface: 357.726  Negative charged surface: 250.497  Volume: 339.375
  Hydrophobic surface: 407.348  Hydrophilic surface: 200.875
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.