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ENAMINE-ZINC03491232

 MMsINC code: MMs01471385
Type: Neutral
Formula: C18H14ClF3N4O3S
SMILES:   Clc1cc(cnc1SCc1onc(n1)CC(=O)Nc1ccccc1OC)C(F)(F)F
InChI:   InChI=1/C18H14ClF3N4O3S/c1-28-13-5-3-2-4-12(13)24-15(27)7-14-25-16(29-26-14)9-30-17-11(19)6-10(8-23-17)18(20,21)22/h2-6,8H,7,9H2,1H3,(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.093 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.848 g/mol  logS: -6.04499  SlogP: 5.19677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0437265  Sterimol/B1: 2.18265  Sterimol/B2: 4.10383  Sterimol/B3: 5.73939
  Sterimol/B4: 6.55501  Sterimol/L: 21.1546 
 
 Surface and Volume Properties
  Accessible surface: 696.918  Positive charged surface: 351.854  Negative charged surface: 345.064  Volume: 363.375
  Hydrophobic surface: 454.726  Hydrophilic surface: 242.192
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.