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PUBCHEM-ZINC05832476

 MMsINC code: MMs03406197
Type: Neutral
Formula: C20H16N4O4S
SMILES:   S1C=2N(NC1=C(C)C)C(=N)\C(=C/c1oc(cc1)-c1ccc(cc1)C(O)=O)\C(=O
)N=2
InChI:   InChI=1/C20H16N4O4S/c1-10(2)18-23-24-16(21)14(17(25)22-20(24)29-18)9-13-7-8-15(28-13)11-3-5-12(6-4-11)19(26)27/h3-9,21,23H,1-2H3,(H,26,27)/b14-9-,21-16+

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Potential Energy
Epot(MMFF94)=103.781 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.438 g/mol  logS: -6.22547  SlogP: 3.70647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0173429  Sterimol/B1: 2.18921  Sterimol/B2: 4.26231  Sterimol/B3: 5.23807
  Sterimol/B4: 6.28082  Sterimol/L: 19.6059 
 
 Surface and Volume Properties
  Accessible surface: 646.892  Positive charged surface: 345.075  Negative charged surface: 301.817  Volume: 359.375
  Hydrophobic surface: 380.966  Hydrophilic surface: 265.926
 
 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


MMs03406198
PUBCHEM-ZINC05832476