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IBS-ZINC02189409

 MMsINC code: MMs01797979
Type: Neutral
Formula: C20H22N2OS2
SMILES:   s1c2cc(NC(=O)CCc3ccccc3)ccc2nc1SCCCC
InChI:   InChI=1/C20H22N2OS2/c1-2-3-13-24-20-22-17-11-10-16(14-18(17)25-20)21-19(23)12-9-15-7-5-4-6-8-15/h4-8,10-11,14H,2-3,9,12-13H2,1H3,(H,21,23)

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Potential Energy
Epot(MMFF94)=54.5938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.541 g/mol  logS: -6.65071  SlogP: 5.75977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0183971  Sterimol/B1: 3.18954  Sterimol/B2: 3.3106  Sterimol/B3: 4.07496
  Sterimol/B4: 4.60534  Sterimol/L: 23.99 
 
 Surface and Volume Properties
  Accessible surface: 687.155  Positive charged surface: 410.536  Negative charged surface: 276.619  Volume: 360.125
  Hydrophobic surface: 560.315  Hydrophilic surface: 126.84
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.