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CHEMBLOCK-ZINC04625829

 MMsINC code: MMs00565661
Type: Neutral
Formula: C19H21FN4O3S
SMILES:   S(=O)(=O)(Nc1cc2nc(n(c2cc1)C)CN1CCOCC1)c1ccc(F)cc1
InChI:   InChI=1/C19H21FN4O3S/c1-23-18-7-4-15(22-28(25,26)16-5-2-14(20)3-6-16)12-17(18)21-19(23)13-24-8-10-27-11-9-24/h2-7,12,22H,8-11,13H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.3265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.466 g/mol  logS: -3.65016  SlogP: 2.971  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113732  Sterimol/B1: 2.41483  Sterimol/B2: 2.67239  Sterimol/B3: 6.31556
  Sterimol/B4: 6.55938  Sterimol/L: 17.2141 
 
 Surface and Volume Properties
  Accessible surface: 633.704  Positive charged surface: 422.259  Negative charged surface: 211.445  Volume: 356.875
  Hydrophobic surface: 518.614  Hydrophilic surface: 115.09
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00565662
CHEMBLOCK-ZINC04625829