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CHEMDIV-ZINC01423178

 MMsINC code: MMs00865677
Type: Neutral
Formula: C21H16ClFN4O2S
SMILES:   Clc1ccc(S(=O)(=O)Nc2nc3c(nc2Nc2cc(F)ccc2)cc(cc3)C)cc1
InChI:   InChI=1/C21H16ClFN4O2S/c1-13-5-10-18-19(11-13)26-20(24-16-4-2-3-15(23)12-16)21(25-18)27-30(28,29)17-8-6-14(22)7-9-17/h2-12H,1H3,(H,24,26)(H,25,27)

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Potential Energy
Epot(MMFF94)=99.0428 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.902 g/mol  logS: -6.09195  SlogP: 5.27512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127309  Sterimol/B1: 2.14115  Sterimol/B2: 4.66297  Sterimol/B3: 5.09383
  Sterimol/B4: 10.6468  Sterimol/L: 16.1665 
 
 Surface and Volume Properties
  Accessible surface: 653.705  Positive charged surface: 297.865  Negative charged surface: 355.84  Volume: 373.25
  Hydrophobic surface: 535.923  Hydrophilic surface: 117.782
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.