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IBS-ZINC02422220

 MMsINC code: MMs01858857
Type: Neutral
Formula: C21H16ClFN4O2S
SMILES:   Clc1ccc(S(=O)(=O)Nc2nc3c(nc2Nc2cc(F)c(cc2)C)cccc3)cc1
InChI:   InChI=1/C21H16ClFN4O2S/c1-13-6-9-15(12-17(13)23)24-20-21(26-19-5-3-2-4-18(19)25-20)27-30(28,29)16-10-7-14(22)8-11-16/h2-12H,1H3,(H,24,25)(H,26,27)

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Potential Energy
Epot(MMFF94)=98.565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.902 g/mol  logS: -5.7785  SlogP: 5.27512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10792  Sterimol/B1: 4.43227  Sterimol/B2: 4.7175  Sterimol/B3: 5.52206
  Sterimol/B4: 7.31659  Sterimol/L: 17.1802 
 
 Surface and Volume Properties
  Accessible surface: 652.365  Positive charged surface: 298.629  Negative charged surface: 353.736  Volume: 373.375
  Hydrophobic surface: 533.312  Hydrophilic surface: 119.053
 
 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.