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ASINEX-ZINC00912258

 MMsINC code: MMs00216805
Type: Neutral
Formula: C17H15N3O5S
SMILES:   S(CC(=O)Nc1cc(ccc1)C(OCC)=O)c1oc(nn1)-c1occc1
InChI:   InChI=1/C17H15N3O5S/c1-2-23-16(22)11-5-3-6-12(9-11)18-14(21)10-26-17-20-19-15(25-17)13-7-4-8-24-13/h3-9H,2,10H2,1H3,(H,18,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.9752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.389 g/mol  logS: -7.24787  SlogP: 3.2371  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00722537  Sterimol/B1: 2.48055  Sterimol/B2: 2.64976  Sterimol/B3: 2.8554
  Sterimol/B4: 7.59935  Sterimol/L: 22.4438 
 
 Surface and Volume Properties
  Accessible surface: 651.986  Positive charged surface: 356.243  Negative charged surface: 295.744  Volume: 328.25
  Hydrophobic surface: 422.731  Hydrophilic surface: 229.255
 
 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.