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CHEMBLOCK-ZINC04632186

 MMsINC code: MMs00567273
Type: Neutral
Formula: C19H23N3OS
SMILES:   S(CC(O)Cn1c2CCCCc2c2c1cccc2)c1nccn1C
InChI:   InChI=1/C19H23N3OS/c1-21-11-10-20-19(21)24-13-14(23)12-22-17-8-4-2-6-15(17)16-7-3-5-9-18(16)22/h2,4,6,8,10-11,14,23H,3,5,7,9,12-13H2,1H3/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.9651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.479 g/mol  logS: -4.37077  SlogP: 4.03234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0691379  Sterimol/B1: 1.99755  Sterimol/B2: 5.31462  Sterimol/B3: 6.08416
  Sterimol/B4: 6.58998  Sterimol/L: 16.763 
 
 Surface and Volume Properties
  Accessible surface: 603.839  Positive charged surface: 438.373  Negative charged surface: 160.005  Volume: 337.125
  Hydrophobic surface: 511.512  Hydrophilic surface: 92.327
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.