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CHEMBRIDGE-ZINC01182701

 MMsINC code: MMs00682618
Type: Neutral
Formula: C16H11FN4O3S
SMILES:   S(C)c1ncc(cn1)\C=C/1\C(=O)N(c2ccc(F)cc2)C(=O)NC\1=O
InChI:   InChI=1/C16H11FN4O3S/c1-25-15-18-7-9(8-19-15)6-12-13(22)20-16(24)21(14(12)23)11-4-2-10(17)3-5-11/h2-8H,1H3,(H,20,22,24)/b12-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.0385 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: 0.053184  Sterimol/B1: 2.48735  Sterimol/B2: 3.34347  Sterimol/B3: 3.76353
  Sterimol/B4: 5.99152  Sterimol/L: 18.44 
 
 Surface and Volume Properties
  Accessible surface: 564.708  Positive charged surface: 306.138  Negative charged surface: 258.57  Volume: 295.625
  Hydrophobic surface: 370.106  Hydrophilic surface: 194.602
 
 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.