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ENAMINE-ZINC03191574

 MMsINC code: MMs01301374
Type: Neutral
Formula: C14H12N2O6S
SMILES:   S1\C(=C\c2ccc([N+](=O)[O-])cc2)\C(=O)N(CCCC(O)=O)C1=O
InChI:   InChI=1/C14H12N2O6S/c17-12(18)2-1-7-15-13(19)11(23-14(15)20)8-9-3-5-10(6-4-9)16(21)22/h3-6,8H,1-2,7H2,(H,17,18)/b11-8+

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Potential Energy
Epot(MMFF94)=48.4054 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.324 g/mol  logS: -3.85443  SlogP: 2.4959  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0903501  Sterimol/B1: 2.62854  Sterimol/B2: 4.60879  Sterimol/B3: 5.26137
  Sterimol/B4: 5.59783  Sterimol/L: 15.0913 
 
 Surface and Volume Properties
  Accessible surface: 541.574  Positive charged surface: 252.435  Negative charged surface: 289.139  Volume: 275.375
  Hydrophobic surface: 256.638  Hydrophilic surface: 284.936
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01301375
ENAMINE-ZINC03191574