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CHEMDIV-ZINC04882342

 MMsINC code: MMs00960638
Type: Neutral
Formula: C20H14ClFN2O2S
SMILES:   Clc1cc(N2C(=O)c3sccc3N(Cc3cc(ccc3)C)C2=O)ccc1F
InChI:   InChI=1/C20H14ClFN2O2S/c1-12-3-2-4-13(9-12)11-23-17-7-8-27-18(17)19(25)24(20(23)26)14-5-6-16(22)15(21)10-14/h2-10H,11H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.7624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.861 g/mol  logS: -6.62754  SlogP: 5.90242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106937  Sterimol/B1: 3.43527  Sterimol/B2: 4.7568  Sterimol/B3: 5.0868
  Sterimol/B4: 6.84949  Sterimol/L: 15.8699 
 
 Surface and Volume Properties
  Accessible surface: 602.261  Positive charged surface: 261.47  Negative charged surface: 340.791  Volume: 341.625
  Hydrophobic surface: 542.415  Hydrophilic surface: 59.846
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.