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ACROSORGANICS-ZINC01720524

 MMsINC code: MMs00011644
Type: Neutral
Formula: C16H20N2S2
SMILES:   S(CCc1ncccc1)CCSCCc1ncccc1
InChI:   InChI=1/C16H20N2S2/c1-3-9-17-15(5-1)7-11-19-13-14-20-12-8-16-6-2-4-10-18-16/h1-6,9-10H,7-8,11-14H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.9757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.482 g/mol  logS: -3.0226  SlogP: 3.72814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0256466  Sterimol/B1: 2.26133  Sterimol/B2: 3.2222  Sterimol/B3: 3.44701
  Sterimol/B4: 4.2247  Sterimol/L: 21.5312 
 
 Surface and Volume Properties
  Accessible surface: 616.104  Positive charged surface: 417.502  Negative charged surface: 198.602  Volume: 306.125
  Hydrophobic surface: 539.741  Hydrophilic surface: 76.363
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.