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CHEMDIV-ZINC03913703

 MMsINC code: MMs00921570
Type: Neutral
Formula: C16H14FN3O2S
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)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.3835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.371 g/mol  logS: -4.442  SlogP: 3.2846  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0280574  Sterimol/B1: 2.84353  Sterimol/B2: 2.99799  Sterimol/B3: 3.26153
  Sterimol/B4: 7.42852  Sterimol/L: 16.1253 
 
 Surface and Volume Properties
  Accessible surface: 525.098  Positive charged surface: 333.818  Negative charged surface: 185.745  Volume: 284
  Hydrophobic surface: 359.898  Hydrophilic surface: 165.2
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs00921571
CHEMDIV-ZINC03913703