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OTAVA-ZINC01942367

 MMsINC code: MMs02571670
Type: Neutral
Formula: C12H14N2OS2
SMILES:   s1c2CCCCc2c2c1ncnc2SCOC
InChI:   InChI=1/C12H14N2OS2/c1-15-7-16-11-10-8-4-2-3-5-9(8)17-12(10)14-6-13-11/h6H,2-5,7H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.6231 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.389 g/mol  logS: -4.82228  SlogP: 3.26604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.076237  Sterimol/B1: 2.43448  Sterimol/B2: 2.68454  Sterimol/B3: 4.0692
  Sterimol/B4: 6.95931  Sterimol/L: 12.4382 
 
 Surface and Volume Properties
  Accessible surface: 457.886  Positive charged surface: 339.086  Negative charged surface: 114.074  Volume: 237.75
  Hydrophobic surface: 352.23  Hydrophilic surface: 105.656
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.