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CHEMDIV-ZINC02489014

 MMsINC code: MMs00881171
Type: Neutral
Formula: C17H16F3N5OS2
SMILES:   s1cccc1-c1nc(SCC(=O)NCCCn2ccnc2)nc(c1)C(F)(F)F
InChI:   InChI=1/C17H16F3N5OS2/c18-17(19,20)14-9-12(13-3-1-8-27-13)23-16(24-14)28-10-15(26)22-4-2-6-25-7-5-21-11-25/h1,3,5,7-9,11H,2,4,6,10H2,(H,22,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.4221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.475 g/mol  logS: -5.80499  SlogP: 4.2969  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0155614  Sterimol/B1: 2.47535  Sterimol/B2: 3.44529  Sterimol/B3: 3.77151
  Sterimol/B4: 7.45617  Sterimol/L: 22.6034 
 
 Surface and Volume Properties
  Accessible surface: 684.35  Positive charged surface: 358.671  Negative charged surface: 325.679  Volume: 353.375
  Hydrophobic surface: 434.423  Hydrophilic surface: 249.927
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.