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PUBCHEM-ZINC04116631

 MMsINC code: MMs03092695
Type: Neutral
Formula: C9H13N3O4S
SMILES:   S(=O)(=O)(N)c1cc([N+](=O)[O-])c(NCCC)cc1
InChI:   InChI=1/C9H13N3O4S/c1-2-5-11-8-4-3-7(17(10,15)16)6-9(8)12(13)14/h3-4,6,11H,2,5H2,1H3,(H2,10,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.286 g/mol  logS: -2.72716  SlogP: 1.0641  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0443206  Sterimol/B1: 2.83382  Sterimol/B2: 2.97343  Sterimol/B3: 3.1085
  Sterimol/B4: 6.41508  Sterimol/L: 14.4683 
 
 Surface and Volume Properties
  Accessible surface: 457.328  Positive charged surface: 240.668  Negative charged surface: 216.66  Volume: 214.25
  Hydrophobic surface: 218.742  Hydrophilic surface: 238.586
 
 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


MMs03092696
PUBCHEM-ZINC04116631