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CHEMBRIDGE-ZINC01179618

 MMsINC code: MMs00681709
Type: Neutral
Formula: C16H11FN4O3S
SMILES:   S(C)c1ncc(cn1)\C=C/1\C(=O)N(c2ccccc2F)C(=O)NC\1=O
InChI:   InChI=1/C16H11FN4O3S/c1-25-15-18-7-9(8-19-15)6-10-13(22)20-16(24)21(14(10)23)12-5-3-2-4-11(12)17/h2-8H,1H3,(H,20,22,24)/b10-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.4025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.353 g/mol  logS: -5.34995  SlogP: 2.004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.053285  Sterimol/B1: 2.50933  Sterimol/B2: 3.37255  Sterimol/B3: 3.74119
  Sterimol/B4: 5.99288  Sterimol/L: 18.1767 
 
 Surface and Volume Properties
  Accessible surface: 560.267  Positive charged surface: 302.846  Negative charged surface: 257.422  Volume: 296.875
  Hydrophobic surface: 368.537  Hydrophilic surface: 191.73
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.