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CHEMDIV-ZINC00945071

MMsINC code: MMs00859730

Type: Neutral
Formula: C18H15FN4O4S
SMILES:   S(=O)(=O)(Nc1ncnc(OC)c1)c1ccc(NC(=O)c2cc(F)ccc2)cc1
InChI:   InChI=1/C18H15FN4O4S/c1-27-17-10-16(20-11-21-17)23-28(25,26)15-7-5-14(6-8-15)22-18(24)12-3-2-4-13(19)9-12/h2-11H,1H3,(H,22,24)(H,20,21,23)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=37.119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.406 g/mol  logS: -4.88745  SlogP: 2.6774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0466112  Sterimol/B1: 2.10185  Sterimol/B2: 2.56073  Sterimol/B3: 4.51159
  Sterimol/B4: 9.11937  Sterimol/L: 18.4301 
 
 Surface and Volume Properties
  Accessible surface: 629.196  Positive charged surface: 359.989  Negative charged surface: 269.207  Volume: 338
  Hydrophobic surface: 446.889  Hydrophilic surface: 182.307
 
 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.