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ASINEX-ZINC04044513

 MMsINC code: MMs00298330
Type: Neutral
Formula: C12H16N2O3S
SMILES:   S(CCO)c1cc(N2CCCC2)ccc1[N+](=O)[O-]
InChI:   InChI=1/C12H16N2O3S/c15-7-8-18-12-9-10(13-5-1-2-6-13)3-4-11(12)14(16)17/h3-4,9,15H,1-2,5-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.337 g/mol  logS: -3.47376  SlogP: 2.2794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0481765  Sterimol/B1: 2.3261  Sterimol/B2: 3.67726  Sterimol/B3: 4.58823
  Sterimol/B4: 6.80453  Sterimol/L: 12.6653 
 
 Surface and Volume Properties
  Accessible surface: 480.303  Positive charged surface: 305.684  Negative charged surface: 174.618  Volume: 240.75
  Hydrophobic surface: 315.222  Hydrophilic surface: 165.081
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.