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PUBCHEM-ZINC01380398

 MMsINC code: MMs02800680
Type: Neutral
Formula: C21H23FN4O3S
SMILES:   S(=O)(=O)(N1CCC(n2c3c(nc2C)cc(F)cc3)CC1)c1ccc(NC(=O)C)cc1
InChI:   InChI=1/C21H23FN4O3S/c1-14-23-20-13-16(22)3-8-21(20)26(14)18-9-11-25(12-10-18)30(28,29)19-6-4-17(5-7-19)24-15(2)27/h3-8,13,18H,9-12H2,1-2H3,(H,24,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.3949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.504 g/mol  logS: -4.45559  SlogP: 3.56352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0527122  Sterimol/B1: 2.13532  Sterimol/B2: 3.45981  Sterimol/B3: 4.11115
  Sterimol/B4: 8.38439  Sterimol/L: 20.7168 
 
 Surface and Volume Properties
  Accessible surface: 675.482  Positive charged surface: 383.259  Negative charged surface: 292.223  Volume: 383.125
  Hydrophobic surface: 544.7  Hydrophilic surface: 130.782
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.