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CHEMDIV-ZINC00107875

 MMsINC code: MMs00833098
Type: Neutral
Formula: C17H16ClN3OS
SMILES:   Clc1cc(Nc2ncnc3sc4CCCCc4c23)ccc1OC
InChI:   InChI=1/C17H16ClN3OS/c1-22-13-7-6-10(8-12(13)18)21-16-15-11-4-2-3-5-14(11)23-17(15)20-9-19-16/h6-9H,2-5H2,1H3,(H,19,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.854 g/mol  logS: -6.35773  SlogP: 4.97564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0298839  Sterimol/B1: 2.60454  Sterimol/B2: 3.37928  Sterimol/B3: 3.73688
  Sterimol/B4: 7.14988  Sterimol/L: 16.4837 
 
 Surface and Volume Properties
  Accessible surface: 556.856  Positive charged surface: 348.805  Negative charged surface: 202.758  Volume: 306.5
  Hydrophobic surface: 484.558  Hydrophilic surface: 72.298
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.