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CHEMBLOCK-ZINC04698470

 MMsINC code: MMs00570915
Type: Neutral
Formula: C18H16N2O3S3
SMILES:   S1CC2N(C1c1sccc1)C(=S)N(C2=O)c1ccc(cc1)C(OCC)=O
InChI:   InChI=1/C18H16N2O3S3/c1-2-23-17(22)11-5-7-12(8-6-11)19-15(21)13-10-26-16(20(13)18(19)24)14-4-3-9-25-14/h3-9,13,16H,2,10H2,1H3/t13-,16+/m0/s1

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Potential Energy
Epot(MMFF94)=111.583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.535 g/mol  logS: -6.52922  SlogP: 3.768  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0444567  Sterimol/B1: 2.73836  Sterimol/B2: 4.38818  Sterimol/B3: 5.17312
  Sterimol/B4: 5.53253  Sterimol/L: 18.6847 
 
 Surface and Volume Properties
  Accessible surface: 628.321  Positive charged surface: 338.58  Negative charged surface: 289.741  Volume: 350.5
  Hydrophobic surface: 444.867  Hydrophilic surface: 183.454
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.