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IFLAB-ZINC01778533

 MMsINC code: MMs01985761
Type: Neutral
Formula: C17H22N2O2S2
SMILES:   s1c2CC(CCc2c2c1ncnc2SCC(OCCCC)=O)C
InChI:   InChI=1/C17H22N2O2S2/c1-3-4-7-21-14(20)9-22-16-15-12-6-5-11(2)8-13(12)23-17(15)19-10-18-16/h10-11H,3-9H2,1-2H3/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=51.2458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.507 g/mol  logS: -6.94173  SlogP: 4.25144  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0147294  Sterimol/B1: 2.90717  Sterimol/B2: 3.01177  Sterimol/B3: 4.34924
  Sterimol/B4: 7.34755  Sterimol/L: 19.4654 
 
 Surface and Volume Properties
  Accessible surface: 618.63  Positive charged surface: 435.313  Negative charged surface: 177.771  Volume: 330.125
  Hydrophobic surface: 448.462  Hydrophilic surface: 170.168
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.