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PUBCHEM-ZINC05673971

 MMsINC code: MMs03343240
Type: Ionized
Formula: C20H15N2O3S-
SMILES:   s1cc(c2c1N=CN(C(CC)C(=O)[O-])C2=O)-c1cc2c(cc1)cccc2
InChI:   InChI=1/C20H16N2O3S/c1-2-16(20(24)25)22-11-21-18-17(19(22)23)15(10-26-18)14-8-7-12-5-3-4-6-13(12)9-14/h3-11,16H,2H2,1H3,(H,24,25)/p-1/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=54.1699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.417 g/mol  logS: -7.03628  SlogP: 3.2124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0984534  Sterimol/B1: 2.22005  Sterimol/B2: 2.62163  Sterimol/B3: 6.18938
  Sterimol/B4: 8.00599  Sterimol/L: 15.9586 
 
 Surface and Volume Properties
  Accessible surface: 585.524  Positive charged surface: 283.924  Negative charged surface: 290.995  Volume: 330.625
  Hydrophobic surface: 437.057  Hydrophilic surface: 148.467
 
 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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Parent related molecule:


MMs03343239
PUBCHEM-ZINC05673971