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ASINEX-ZINC04849404

 MMsINC code: MMs00379792
Type: Neutral
Formula: C17H21N3O3S
SMILES:   S(CC(=O)NNC(=O)CC)c1nc2cc(OC)ccc2cc1CC
InChI:   InChI=1/C17H21N3O3S/c1-4-11-8-12-6-7-13(23-3)9-14(12)18-17(11)24-10-16(22)20-19-15(21)5-2/h6-9H,4-5,10H2,1-3H3,(H,19,21)(H,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.2801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.439 g/mol  logS: -4.69834  SlogP: 2.45527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0149919  Sterimol/B1: 2.08611  Sterimol/B2: 2.55928  Sterimol/B3: 3.47683
  Sterimol/B4: 11.1505  Sterimol/L: 18.5055 
 
 Surface and Volume Properties
  Accessible surface: 640.143  Positive charged surface: 428.679  Negative charged surface: 205.496  Volume: 328.75
  Hydrophobic surface: 438.13  Hydrophilic surface: 202.013
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.