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ASINEX-ZINC04944614

 MMsINC code: MMs00409447
Type: Neutral
Formula: C18H19N3O3S
SMILES:   S(CC=C)C1=NC(=O)C2=C(NC(=O)CC2c2cc(OC)ccc2)N1C
InChI:   InChI=1/C18H19N3O3S/c1-4-8-25-18-20-17(23)15-13(10-14(22)19-16(15)21(18)2)11-6-5-7-12(9-11)24-3/h4-7,9,13H,1,8,10H2,2-3H3,(H,19,22)/t13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.5565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.434 g/mol  logS: -4.42667  SlogP: 2.2575  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108291  Sterimol/B1: 2.68246  Sterimol/B2: 3.43588  Sterimol/B3: 5.45486
  Sterimol/B4: 7.40853  Sterimol/L: 17.4623 
 
 Surface and Volume Properties
  Accessible surface: 599.567  Positive charged surface: 386.822  Negative charged surface: 212.745  Volume: 326
  Hydrophobic surface: 397.319  Hydrophilic surface: 202.248
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.