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ENAMINE-ZINC03372927

 MMsINC code: MMs01402820
Type: Neutral
Formula: C9H12N2O4S
SMILES:   S(=O)(=O)(N(C)C)c1cc(C(O)=O)c(N)cc1
InChI:   InChI=1/C9H12N2O4S/c1-11(2)16(14,15)6-3-4-8(10)7(5-6)9(12)13/h3-5H,10H2,1-2H3,(H,12,13)

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Potential Energy
Epot(MMFF94)=35.2993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.271 g/mol  logS: -0.98872  SlogP: 0.2173  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.094417  Sterimol/B1: 2.62692  Sterimol/B2: 3.20454  Sterimol/B3: 4.39701
  Sterimol/B4: 6.03093  Sterimol/L: 11.7819 
 
 Surface and Volume Properties
  Accessible surface: 416.571  Positive charged surface: 275.738  Negative charged surface: 140.833  Volume: 205.25
  Hydrophobic surface: 222.581  Hydrophilic surface: 193.99
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01402821
ENAMINE-ZINC03372927