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IBS-ZINC06660950

 MMsINC code: MMs01961384
Type: Neutral
Formula: C18H22N2O3S3
SMILES:   S1\C(=C\c2sccc2)\C(=O)N(C(C(=O)N2CCCCC2CCO)C)C1=S
InChI:   InChI=1/C18H22N2O3S3/c1-12(16(22)19-8-3-2-5-13(19)7-9-21)20-17(23)15(26-18(20)24)11-14-6-4-10-25-14/h4,6,10-13,21H,2-3,5,7-9H2,1H3/b15-11-/t12-,13-/m1/s1

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Potential Energy
Epot(MMFF94)=133.414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.583 g/mol  logS: -5.19179  SlogP: 3.1013  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0593351  Sterimol/B1: 2.68917  Sterimol/B2: 3.30056  Sterimol/B3: 4.84426
  Sterimol/B4: 8.27669  Sterimol/L: 17.9874 
 
 Surface and Volume Properties
  Accessible surface: 622.527  Positive charged surface: 349.925  Negative charged surface: 272.602  Volume: 360.25
  Hydrophobic surface: 432.982  Hydrophilic surface: 189.545
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.