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ASINEX-ZINC04944408

MMsINC code: MMs00409241

Type: Neutral
Formula: C18H19N3O3S
SMILES:   S(CC)C=1NC(=O)C2=C(NC(=O)CC2c2ccc(OCC=C)cc2)N=1
InChI:   InChI=1/C18H19N3O3S/c1-3-9-24-12-7-5-11(6-8-12)13-10-14(22)19-16-15(13)17(23)21-18(20-16)25-4-2/h3,5-8,13H,1,4,9-10H2,2H3,(H2,19,20,21,22,23)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=22.3395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.434 g/mol  logS: -4.85987  SlogP: 2.3054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114506  Sterimol/B1: 2.44979  Sterimol/B2: 4.30038  Sterimol/B3: 5.18648
  Sterimol/B4: 8.10986  Sterimol/L: 17.2998 
 
 Surface and Volume Properties
  Accessible surface: 613.717  Positive charged surface: 368.298  Negative charged surface: 245.419  Volume: 325.125
  Hydrophobic surface: 338.316  Hydrophilic surface: 275.401
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.