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ENAMINE-ZINC03887496

 MMsINC code: MMs01528645
Type: Neutral
Formula: C9H11N3O6S
SMILES:   S(=O)(=O)(NCC(O)=O)c1cc([N+](=O)[O-])c(NC)cc1
InChI:   InChI=1/C9H11N3O6S/c1-10-7-3-2-6(4-8(7)12(15)16)19(17,18)11-5-9(13)14/h2-4,10-11H,5H2,1H3,(H,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.492 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.268 g/mol  logS: -1.80539  SlogP: -0.0006  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138014  Sterimol/B1: 2.43945  Sterimol/B2: 3.87836  Sterimol/B3: 5.35417
  Sterimol/B4: 5.44799  Sterimol/L: 13.7218 
 
 Surface and Volume Properties
  Accessible surface: 465.381  Positive charged surface: 243.109  Negative charged surface: 222.272  Volume: 223.75
  Hydrophobic surface: 189.668  Hydrophilic surface: 275.713
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs01528646
ENAMINE-ZINC03887496