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PUBCHEM-ZINC05625583

 MMsINC code: MMs03328186
Type: Neutral
Formula: C20H16FN3O4S
SMILES:   S=C1NC(=O)C(\C=N\c2cc(ccc2)C(OC)=O)=C(O)N1Cc1ccc(F)cc1
InChI:   InChI=1/C20H16FN3O4S/c1-28-19(27)13-3-2-4-15(9-13)22-10-16-17(25)23-20(29)24(18(16)26)11-12-5-7-14(21)8-6-12/h2-10,26H,11H2,1H3,(H,23,25,29)/b22-10+

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Potential Energy
Epot(MMFF94)=78.2156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.429 g/mol  logS: -6.14763  SlogP: 3.2675  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0897307  Sterimol/B1: 3.1621  Sterimol/B2: 3.9003  Sterimol/B3: 5.71928
  Sterimol/B4: 6.27153  Sterimol/L: 19.0047 
 
 Surface and Volume Properties
  Accessible surface: 652.68  Positive charged surface: 377.426  Negative charged surface: 275.254  Volume: 361.25
  Hydrophobic surface: 441.098  Hydrophilic surface: 211.582
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.