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ASINEX-ZINC04015977

 MMsINC code: MMs00296572
Type: Neutral
Formula: C16H23N3O5S
SMILES:   S(=O)(=O)(N(CCC)CCC)c1cc([N+](=O)[O-])c(N2CCCC2=O)cc1
InChI:   InChI=1/C16H23N3O5S/c1-3-9-17(10-4-2)25(23,24)13-7-8-14(15(12-13)19(21)22)18-11-5-6-16(18)20/h7-8,12H,3-6,9-11H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.3969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.442 g/mol  logS: -3.47526  SlogP: 2.5323  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0970809  Sterimol/B1: 2.0207  Sterimol/B2: 3.06867  Sterimol/B3: 5.49327
  Sterimol/B4: 8.31157  Sterimol/L: 16.3084 
 
 Surface and Volume Properties
  Accessible surface: 594.915  Positive charged surface: 356.298  Negative charged surface: 238.617  Volume: 331.875
  Hydrophobic surface: 405.758  Hydrophilic surface: 189.157
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.