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ASINEX-ZINC00811662

 MMsINC code: MMs00175615
Type: Neutral
Formula: C19H19N3O3S
SMILES:   s1c2CCCCc2c2c1N=CN(CC(=O)Nc1cc(OC)ccc1)C2=O
InChI:   InChI=1/C19H19N3O3S/c1-25-13-6-4-5-12(9-13)21-16(23)10-22-11-20-18-17(19(22)24)14-7-2-3-8-15(14)26-18/h4-6,9,11H,2-3,7-8,10H2,1H3,(H,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.5539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.445 g/mol  logS: -5.08237  SlogP: 3.38974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0436945  Sterimol/B1: 3.376  Sterimol/B2: 3.88356  Sterimol/B3: 3.92471
  Sterimol/B4: 5.96345  Sterimol/L: 19.4548 
 
 Surface and Volume Properties
  Accessible surface: 612.581  Positive charged surface: 420.209  Negative charged surface: 192.372  Volume: 334.75
  Hydrophobic surface: 500.295  Hydrophilic surface: 112.286
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.