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ENAMINE-ZINC06884160

 MMsINC code: MMs01711067
Type: Neutral
Formula: C12H13N3O6S
SMILES:   S(=O)(=O)(N1CCOCC1)c1cc2n(O)c(nc2cc1)C(O)=O
InChI:   InChI=1/C12H13N3O6S/c16-12(17)11-13-9-2-1-8(7-10(9)15(11)18)22(19,20)14-3-5-21-6-4-14/h1-2,7,18H,3-6H2,(H,16,17)

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Potential Energy
Epot(MMFF94)=49.0822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.317 g/mol  logS: -1.4253  SlogP: -0.0073  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0618549  Sterimol/B1: 2.71841  Sterimol/B2: 3.58493  Sterimol/B3: 3.67818
  Sterimol/B4: 6.23827  Sterimol/L: 15.4805 
 
 Surface and Volume Properties
  Accessible surface: 506.941  Positive charged surface: 312.401  Negative charged surface: 194.54  Volume: 260.75
  Hydrophobic surface: 270.217  Hydrophilic surface: 236.724
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  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


MMs01711068
ENAMINE-ZINC06884160