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ENAMINE-ZINC03233387

 MMsINC code: MMs01320330
Type: Ionized
Formula: C18H16N2O6S-2
SMILES:   S(=O)(=O)(N\C(=N/C(CC(=O)[O-])C(=O)[O-])\c1ccccc1)c1ccc(cc1)
C
InChI:   InChI=1/C18H18N2O6S/c1-12-7-9-14(10-8-12)27(25,26)20-17(13-5-3-2-4-6-13)19-15(18(23)24)11-16(21)22/h2-10,15H,11H2,1H3,(H,19,20)(H,21,22)(H,23,24)/p-2/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=62.9813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.4 g/mol  logS: -4.54115  SlogP: -1.02138  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.227916  Sterimol/B1: 3.02051  Sterimol/B2: 4.75766  Sterimol/B3: 6.15318
  Sterimol/B4: 6.76871  Sterimol/L: 14.5144 
 
 Surface and Volume Properties
  Accessible surface: 581.977  Positive charged surface: 278.103  Negative charged surface: 303.875  Volume: 336.375
  Hydrophobic surface: 368.677  Hydrophilic surface: 213.3
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 4  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:


MMs01320329
ENAMINE-ZINC03233387