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NCID-ZINC05159035

 MMsINC code: MMs02444825
Type: Neutral
Formula: C10H14N2O5S
SMILES:   S(Oc1cc([N+](=O)[O-])c(N)cc1)(=O)(=O)CCCC
InChI:   InChI=1/C10H14N2O5S/c1-2-3-6-18(15,16)17-8-4-5-9(11)10(7-8)12(13)14/h4-5,7H,2-3,6,11H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.1864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.297 g/mol  logS: -3.21366  SlogP: 1.6857  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0901451  Sterimol/B1: 2.54022  Sterimol/B2: 3.86943  Sterimol/B3: 4.53297
  Sterimol/B4: 5.95111  Sterimol/L: 13.4482 
 
 Surface and Volume Properties
  Accessible surface: 466.085  Positive charged surface: 243.418  Negative charged surface: 222.668  Volume: 225.125
  Hydrophobic surface: 244.708  Hydrophilic surface: 221.377
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.