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PUBCHEM-ZINC05720981

 MMsINC code: MMs03358632
Type: Ionized
Formula: C19H13N2O3S-
SMILES:   s1cc(c2c1N=CN(C(C(=O)[O-])C)C2=O)-c1cc2c(cc1)cccc2
InChI:   InChI=1/C19H14N2O3S/c1-11(19(23)24)21-10-20-17-16(18(21)22)15(9-25-17)14-7-6-12-4-2-3-5-13(12)8-14/h2-11H,1H3,(H,23,24)/p-1/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=54.6774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.39 g/mol  logS: -6.83451  SlogP: 2.8223  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0834805  Sterimol/B1: 2.23049  Sterimol/B2: 2.64553  Sterimol/B3: 5.47934
  Sterimol/B4: 7.30218  Sterimol/L: 16.3414 
 
 Surface and Volume Properties
  Accessible surface: 569.779  Positive charged surface: 259.488  Negative charged surface: 298.042  Volume: 312.625
  Hydrophobic surface: 417.054  Hydrophilic surface: 152.725
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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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MMs03358631
PUBCHEM-ZINC05720981