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CHEMBRIDGE-ZINC00202259

 MMsINC code: MMs00595267
Type: Neutral
Formula: C16H16FN3O2S
SMILES:   S1\C(=C\c2ccc(F)cc2)\C(=O)N=C1N1CCC(CC1)C(=O)N
InChI:   InChI=1/C16H16FN3O2S/c17-12-3-1-10(2-4-12)9-13-15(22)19-16(23-13)20-7-5-11(6-8-20)14(18)21/h1-4,9,11H,5-8H2,(H2,18,21)/b13-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.4964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.387 g/mol  logS: -3.96184  SlogP: 1.9933  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0403774  Sterimol/B1: 2.79552  Sterimol/B2: 2.98106  Sterimol/B3: 4.36227
  Sterimol/B4: 5.06366  Sterimol/L: 18.1312 
 
 Surface and Volume Properties
  Accessible surface: 551.664  Positive charged surface: 332.307  Negative charged surface: 219.358  Volume: 293
  Hydrophobic surface: 352.627  Hydrophilic surface: 199.037
 
 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.