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ASINEX-ZINC02948139

 MMsINC code: MMs00281733
Type: Neutral
Formula: C18H23N3O5S
SMILES:   S(=O)(=O)(N(CC(O)CN(C)C)c1ccc(cc1)C)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C18H23N3O5S/c1-14-4-6-15(7-5-14)20(13-17(22)12-19(2)3)27(25,26)18-10-8-16(9-11-18)21(23)24/h4-11,17,22H,12-13H2,1-3H3/t17-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.467 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.464 g/mol  logS: -4.0818  SlogP: 2.02102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121366  Sterimol/B1: 2.00056  Sterimol/B2: 3.22521  Sterimol/B3: 4.71315
  Sterimol/B4: 12.1554  Sterimol/L: 16.5394 
 
 Surface and Volume Properties
  Accessible surface: 636.409  Positive charged surface: 383.887  Negative charged surface: 252.522  Volume: 358
  Hydrophobic surface: 484.531  Hydrophilic surface: 151.878
 
 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


MMs00281734
ASINEX-ZINC02948139