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PUBCHEM-ZINC06908393

 MMsINC code: MMs03898670
Type: Neutral
Formula: C20H23N3OS2
SMILES:   s1c2CCCCc2cc1C(=O)NC(CCSC)c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C20H23N3OS2/c1-25-11-10-16(19-21-14-7-3-4-8-15(14)22-19)23-20(24)18-12-13-6-2-5-9-17(13)26-18/h3-4,7-8,12,16H,2,5-6,9-11H2,1H3,(H,21,22)(H,23,24)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.7013 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.556 g/mol  logS: -5.63956  SlogP: 4.82284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0410317  Sterimol/B1: 2.38236  Sterimol/B2: 2.7378  Sterimol/B3: 4.21301
  Sterimol/B4: 11.3832  Sterimol/L: 18.3175 
 
 Surface and Volume Properties
  Accessible surface: 672.835  Positive charged surface: 412.372  Negative charged surface: 260.463  Volume: 364.75
  Hydrophobic surface: 575.844  Hydrophilic surface: 96.991
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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.