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PUBCHEM-ZINC05690232

 MMsINC code: MMs03349995
Type: Neutral
Formula: C20H16N4O4S
SMILES:   S\1C=2N(N/C/1=C\CC)C(=N)\C(=C\c1oc(cc1)-c1ccc(cc1)C(O)=O)\C(
=O)N=2
InChI:   InChI=1/C20H16N4O4S/c1-2-3-16-23-24-17(21)14(18(25)22-20(24)29-16)10-13-8-9-15(28-13)11-4-6-12(7-5-11)19(26)27/h3-10,21,23H,2H2,1H3,(H,26,27)/b14-10+,16-3+,21-17+

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Potential Energy
Epot(MMFF94)=91.2911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.438 g/mol  logS: -6.72374  SlogP: 3.70647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0245578  Sterimol/B1: 2.16785  Sterimol/B2: 2.63574  Sterimol/B3: 3.48955
  Sterimol/B4: 11.0759  Sterimol/L: 15.2251 
 
 Surface and Volume Properties
  Accessible surface: 638.31  Positive charged surface: 322.025  Negative charged surface: 316.285  Volume: 357.75
  Hydrophobic surface: 334.845  Hydrophilic surface: 303.465
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs03349996
PUBCHEM-ZINC05690232