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NIH-ZINC06559452

 MMsINC code: MMs02540774
Type: Neutral
Formula: C14H14FN3O2S
SMILES:   S1(=O)Cc2c(nn(-c3ccc(F)cc3)c2NC(=O)CC)C1
InChI:   InChI=1/C14H14FN3O2S/c1-2-13(19)16-14-11-7-21(20)8-12(11)17-18(14)10-5-3-9(15)4-6-10/h3-6H,2,7-8H2,1H3,(H,16,19)/t21-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.372 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.349 g/mol  logS: -3.06578  SlogP: 2.655  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0911598  Sterimol/B1: 2.528  Sterimol/B2: 2.56147  Sterimol/B3: 4.21385
  Sterimol/B4: 9.47299  Sterimol/L: 12.8477 
 
 Surface and Volume Properties
  Accessible surface: 513.84  Positive charged surface: 311.218  Negative charged surface: 202.622  Volume: 264.75
  Hydrophobic surface: 404.692  Hydrophilic surface: 109.148
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.