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ASINEX-ZINC00923764

 MMsINC code: MMs00222468
Type: Neutral
Formula: C17H19N3O5S
SMILES:   S(=O)(=O)(N1CCCCC1)c1ccc(cc1)C(=O)NNC(=O)c1occc1
InChI:   InChI=1/C17H19N3O5S/c21-16(18-19-17(22)15-5-4-12-25-15)13-6-8-14(9-7-13)26(23,24)20-10-2-1-3-11-20/h4-9,12H,1-3,10-11H2,(H,18,21)(H,19,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.0807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.421 g/mol  logS: -4.00268  SlogP: 1.529  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0366595  Sterimol/B1: 3.16107  Sterimol/B2: 3.48149  Sterimol/B3: 4.93168
  Sterimol/B4: 5.3987  Sterimol/L: 20.3745 
 
 Surface and Volume Properties
  Accessible surface: 617.278  Positive charged surface: 346.856  Negative charged surface: 270.422  Volume: 332.5
  Hydrophobic surface: 450.71  Hydrophilic surface: 166.568
 
 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.