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ENAMINE-ZINC06623495

 MMsINC code: MMs01687159
Type: Neutral
Formula: C13H10FN5O2S
SMILES:   S(=O)(=O)(Nc1ccc(-n2nnnc2)cc1)c1ccccc1F
InChI:   InChI=1/C13H10FN5O2S/c14-12-3-1-2-4-13(12)22(20,21)16-10-5-7-11(8-6-10)19-9-15-17-18-19/h1-9,16H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.6153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.32 g/mol  logS: -3.01015  SlogP: 1.6022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.196405  Sterimol/B1: 2.48321  Sterimol/B2: 3.51447  Sterimol/B3: 4.35502
  Sterimol/B4: 6.82717  Sterimol/L: 13.1298 
 
 Surface and Volume Properties
  Accessible surface: 488.153  Positive charged surface: 207.219  Negative charged surface: 246.499  Volume: 256.625
  Hydrophobic surface: 361.808  Hydrophilic surface: 126.345
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.