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ENAMINE-ZINC02641062

 MMsINC code: MMs01269071
Type: Ionized
Formula: C12H13N2O4S-
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)/p-1/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=42.6856 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.312 g/mol  logS: -3.01427  SlogP: -0.5004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0990541  Sterimol/B1: 3.23258  Sterimol/B2: 4.29466  Sterimol/B3: 4.74615
  Sterimol/B4: 4.86405  Sterimol/L: 13.3442 
 
 Surface and Volume Properties
  Accessible surface: 465.096  Positive charged surface: 223.417  Negative charged surface: 241.679  Volume: 239.75
  Hydrophobic surface: 263.412  Hydrophilic surface: 201.684
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs01269070
ENAMINE-ZINC02641062