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ENAMINE-ZINC02641062

 MMsINC code: MMs01269070
Type: Neutral
Formula: C12H14N2O4S
SMILES:   S1(=O)(=O)N=C(NC(C(C)C)C(O)=O)c2c1cccc2
InChI:   InChI=1/C12H14N2O4S/c1-7(2)10(12(15)16)13-11-8-5-3-4-6-9(8)19(17,18)14-11/h3-7,10H,1-2H3,(H,13,14)(H,15,16)/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=56.3267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.32 g/mol  logS: -2.75382  SlogP: 0.8343  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0874507  Sterimol/B1: 2.92412  Sterimol/B2: 4.21807  Sterimol/B3: 4.58971
  Sterimol/B4: 5.21105  Sterimol/L: 13.2147 
 
 Surface and Volume Properties
  Accessible surface: 461.069  Positive charged surface: 243.484  Negative charged surface: 217.585  Volume: 240.25
  Hydrophobic surface: 257.582  Hydrophilic surface: 203.487
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs01269071
ENAMINE-ZINC02641062