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APOLLO-ZINC02570675

 MMsINC code: MMs00054669
Type: Neutral
Formula: C18H12ClF6N5OS
SMILES:   Clc1ncc(cc1)-c1nnc(SCC(=O)Nc2cc(cc(c2)C(F)(F)F)C(F)(F)F)n1C
InChI:   InChI=1/C18H12ClF6N5OS/c1-30-15(9-2-3-13(19)26-7-9)28-29-16(30)32-8-14(31)27-12-5-10(17(20,21)22)4-11(6-12)18(23,24)25/h2-7H,8H2,1H3,(H,27,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 495.835 g/mol  logS: -8.08313  SlogP: 6.2811  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0104651  Sterimol/B1: 2.10549  Sterimol/B2: 3.25512  Sterimol/B3: 3.71912
  Sterimol/B4: 6.13791  Sterimol/L: 22.5418 
 
 Surface and Volume Properties
  Accessible surface: 690.922  Positive charged surface: 260.275  Negative charged surface: 430.647  Volume: 367.875
  Hydrophobic surface: 346.009  Hydrophilic surface: 344.913
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.