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IFLAB-ZINC02458719

 MMsINC code: MMs01991504
Type: Neutral
Formula: C8H10N2O4S
SMILES:   S(=O)(=O)(N(C)c1cc(ncc1)C(O)=O)C
InChI:   InChI=1/C8H10N2O4S/c1-10(15(2,13)14)6-3-4-9-7(5-6)8(11)12/h3-5H,1-2H3,(H,11,12)

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Potential Energy
Epot(MMFF94)=43.5406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.244 g/mol  logS: -0.16262  SlogP: 0.1756  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103029  Sterimol/B1: 2.4253  Sterimol/B2: 3.36228  Sterimol/B3: 4.83704
  Sterimol/B4: 5.64525  Sterimol/L: 11.6416 
 
 Surface and Volume Properties
  Accessible surface: 400.837  Positive charged surface: 240.708  Negative charged surface: 160.129  Volume: 191
  Hydrophobic surface: 216.209  Hydrophilic surface: 184.628
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs01991505
IFLAB-ZINC02458719