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APOLLO-ZINC02564922

 MMsINC code: MMs00053979
Type: Neutral
Formula: C23H14ClF6N5OS
SMILES:   Clc1ncc(cc1)-c1nnc(SCC(=O)Nc2ccc(cc2)C(F)(F)F)n1-c1cc(ccc1)C
(F)(F)F
InChI:   InChI=1/C23H14ClF6N5OS/c24-18-9-4-13(11-31-18)20-33-34-21(35(20)17-3-1-2-15(10-17)23(28,29)30)37-12-19(36)32-16-7-5-14(6-8-16)22(25,26)27/h1-11H,12H2,(H,32,36)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=161.701 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 557.906 g/mol  logS: -9.90699  SlogP: 7.3741  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0292377  Sterimol/B1: 2.41958  Sterimol/B2: 4.65368  Sterimol/B3: 5.72557
  Sterimol/B4: 7.57465  Sterimol/L: 22.6704 
 
 Surface and Volume Properties
  Accessible surface: 767.222  Positive charged surface: 275.006  Negative charged surface: 492.217  Volume: 428.5
  Hydrophobic surface: 433.049  Hydrophilic surface: 334.173
 
 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: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.