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ASINEX-ZINC00953703

 MMsINC code: MMs00226475
Type: Neutral
Formula: C18H22N2O2S2
SMILES:   s1c2c(CCCC2)c(C(=O)N(CC)CC)c1NC(=O)c1sccc1
InChI:   InChI=1/C18H22N2O2S2/c1-3-20(4-2)18(22)15-12-8-5-6-9-13(12)24-17(15)19-16(21)14-10-7-11-23-14/h7,10-11H,3-6,8-9H2,1-2H3,(H,19,21)

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Potential Energy
Epot(MMFF94)=57.579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.518 g/mol  logS: -4.90992  SlogP: 4.42264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0928981  Sterimol/B1: 2.53033  Sterimol/B2: 3.2916  Sterimol/B3: 5.06167
  Sterimol/B4: 9.73243  Sterimol/L: 15.6909 
 
 Surface and Volume Properties
  Accessible surface: 584.308  Positive charged surface: 351.342  Negative charged surface: 232.966  Volume: 340.5
  Hydrophobic surface: 497.654  Hydrophilic surface: 86.654
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.