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CHEMDIV-ZINC06859642

 MMsINC code: MMs01048078
Type: Neutral
Formula: C18H18N2O3S3
SMILES:   s1c2cc(S(=O)(=O)CCC(=O)Nc3cc(SC)ccc3)ccc2nc1C
InChI:   InChI=1/C18H18N2O3S3/c1-12-19-16-7-6-15(11-17(16)25-12)26(22,23)9-8-18(21)20-13-4-3-5-14(10-13)24-2/h3-7,10-11H,8-9H2,1-2H3,(H,20,21)

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Potential Energy
Epot(MMFF94)=67.7149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.551 g/mol  logS: -5.10272  SlogP: 4.12912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0333013  Sterimol/B1: 2.21637  Sterimol/B2: 3.56547  Sterimol/B3: 4.40819
  Sterimol/B4: 7.3659  Sterimol/L: 22.3745 
 
 Surface and Volume Properties
  Accessible surface: 664.398  Positive charged surface: 337.762  Negative charged surface: 326.636  Volume: 352.875
  Hydrophobic surface: 500.328  Hydrophilic surface: 164.07
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.