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CHEMDIV-ZINC03913703

 MMsINC code: MMs00921571
Type: Ionized
Formula: C16H13FN3O2S-
SMILES:   s1c2c(ncnc2N2CCC(CC2)C(=O)[O-])c2c1cccc2F
InChI:   InChI=1/C16H14FN3O2S/c17-10-2-1-3-11-12(10)13-14(23-11)15(19-8-18-13)20-6-4-9(5-7-20)16(21)22/h1-3,8-9H,4-7H2,(H,21,22)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.3031 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.363 g/mol  logS: -4.70245  SlogP: 1.9499  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0543965  Sterimol/B1: 2.77897  Sterimol/B2: 3.39909  Sterimol/B3: 3.93822
  Sterimol/B4: 7.6228  Sterimol/L: 15.2173 
 
 Surface and Volume Properties
  Accessible surface: 517.558  Positive charged surface: 314.314  Negative charged surface: 197.55  Volume: 282.375
  Hydrophobic surface: 360.257  Hydrophilic surface: 157.301
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs00921570
CHEMDIV-ZINC03913703