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IBS-ZINC00532860

 MMsINC code: MMs01748396
Type: Neutral
Formula: C14H11FN4OS
SMILES:   Sc1nnc(n1\N=C\c1oc(cc1)C)-c1ccccc1F
InChI:   InChI=1/C14H11FN4OS/c1-9-6-7-10(20-9)8-16-19-13(17-18-14(19)21)11-4-2-3-5-12(11)15/h2-8H,1H3,(H,18,21)/b16-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.3956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.333 g/mol  logS: -6.54985  SlogP: 3.15652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130347  Sterimol/B1: 2.33955  Sterimol/B2: 4.28944  Sterimol/B3: 5.15843
  Sterimol/B4: 7.82098  Sterimol/L: 13.0476 
 
 Surface and Volume Properties
  Accessible surface: 539.489  Positive charged surface: 258.279  Negative charged surface: 281.21  Volume: 267
  Hydrophobic surface: 412.144  Hydrophilic surface: 127.345
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.