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IBS-ZINC06660951

 MMsINC code: MMs01961385
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-/m0/s1

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Potential Energy
Epot(MMFF94)=143.258 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: 0.0603806  Sterimol/B1: 2.36391  Sterimol/B2: 3.8202  Sterimol/B3: 4.60255
  Sterimol/B4: 8.7481  Sterimol/L: 18.0329 
 
 Surface and Volume Properties
  Accessible surface: 623.487  Positive charged surface: 352.54  Negative charged surface: 270.947  Volume: 361
  Hydrophobic surface: 436.694  Hydrophilic surface: 186.793
 
 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.