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ENAMINE-ZINC03888850

 MMsINC code: MMs01529888
Type: Neutral
Formula: C9H11N3O6S
SMILES:   S(=O)(=O)(NC)c1cc([N+](=O)[O-])c(NCC(O)=O)cc1
InChI:   InChI=1/C9H11N3O6S/c1-10-19(17,18)6-2-3-7(11-5-9(13)14)8(4-6)12(15)16/h2-4,10-11H,5H2,1H3,(H,13,14)

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Potential Energy
Epot(MMFF94)=51.4272 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: 0.0745654  Sterimol/B1: 2.42068  Sterimol/B2: 4.33752  Sterimol/B3: 4.79442
  Sterimol/B4: 4.83461  Sterimol/L: 14.0768 
 
 Surface and Volume Properties
  Accessible surface: 463.938  Positive charged surface: 245.052  Negative charged surface: 218.886  Volume: 223.875
  Hydrophobic surface: 187.25  Hydrophilic surface: 276.688
 
 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


MMs01529889
ENAMINE-ZINC03888850