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NCID-ZINC04984984

 MMsINC code: MMs02424533
Type: Neutral
Formula: C9H10N2O6S
SMILES:   S(=O)(=O)(NC(C(O)=O)C)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C9H10N2O6S/c1-6(9(12)13)10-18(16,17)8-4-2-7(3-5-8)11(14)15/h2-6,10H,1H3,(H,12,13)/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=33.8018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.253 g/mol  logS: -2.33614  SlogP: 0.3462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125359  Sterimol/B1: 2.51281  Sterimol/B2: 2.72009  Sterimol/B3: 4.86631
  Sterimol/B4: 6.11067  Sterimol/L: 13.5678 
 
 Surface and Volume Properties
  Accessible surface: 432.304  Positive charged surface: 180.992  Negative charged surface: 251.313  Volume: 212.375
  Hydrophobic surface: 161.242  Hydrophilic surface: 271.062
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02424534
NCID-ZINC04984984