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ASINEX-ZINC04944383

 MMsINC code: MMs00409216
Type: Neutral
Formula: C18H19N3O3S
SMILES:   S(CC=C)C=1NC(=O)C2=C(NC(=O)CC2c2ccc(OCC)cc2)N=1
InChI:   InChI=1/C18H19N3O3S/c1-3-9-25-18-20-16-15(17(23)21-18)13(10-14(22)19-16)11-5-7-12(8-6-11)24-4-2/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)=19.5076 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: 0.11002  Sterimol/B1: 2.42887  Sterimol/B2: 4.10003  Sterimol/B3: 5.38329
  Sterimol/B4: 7.89219  Sterimol/L: 18.1373 
 
 Surface and Volume Properties
  Accessible surface: 616.073  Positive charged surface: 372.028  Negative charged surface: 244.045  Volume: 328.625
  Hydrophobic surface: 346.27  Hydrophilic surface: 269.803
 
 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.