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PUBCHEM-ZINC04562274

 MMsINC code: MMs03134545
Type: Neutral
Formula: C10H15N3O4S
SMILES:   S(=O)(=O)(NCCCNc1ccc([N+](=O)[O-])cc1)C
InChI:   InChI=1/C10H15N3O4S/c1-18(16,17)12-8-2-7-11-9-3-5-10(6-4-9)13(14)15/h3-6,11-12H,2,7-8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.47 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.313 g/mol  logS: -1.9818  SlogP: 0.946  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0229314  Sterimol/B1: 2.4877  Sterimol/B2: 2.78482  Sterimol/B3: 4.28944
  Sterimol/B4: 5.18084  Sterimol/L: 17.0908 
 
 Surface and Volume Properties
  Accessible surface: 495.202  Positive charged surface: 259.118  Negative charged surface: 236.085  Volume: 236
  Hydrophobic surface: 300.083  Hydrophilic surface: 195.119
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.