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OTAVA-ZINC01935628

 MMsINC code: MMs02569887
Type: Neutral
Formula: C15H20N2S2
SMILES:   s1c2CCCCc2c2c1ncnc2SCCCCC
InChI:   InChI=1/C15H20N2S2/c1-2-3-6-9-18-14-13-11-7-4-5-8-12(11)19-15(13)17-10-16-14/h10H,2-9H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.471 g/mol  logS: -6.53356  SlogP: 4.85234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.023261  Sterimol/B1: 2.93522  Sterimol/B2: 2.98335  Sterimol/B3: 4.05904
  Sterimol/B4: 6.71879  Sterimol/L: 16.685 
 
 Surface and Volume Properties
  Accessible surface: 542.91  Positive charged surface: 391.614  Negative charged surface: 145.903  Volume: 285.125
  Hydrophobic surface: 430.812  Hydrophilic surface: 112.098
 
 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.