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CHEMDIV-ZINC05028635

 MMsINC code: MMs00980111
Type: Neutral
Formula: C16H18N4O3S3
SMILES:   s1c2cc(S(=O)(=O)NC(C(C)C)C(=O)Nc3sccn3)ccc2nc1C
InChI:   InChI=1/C16H18N4O3S3/c1-9(2)14(15(21)19-16-17-6-7-24-16)20-26(22,23)11-4-5-12-13(8-11)25-10(3)18-12/h4-9,14,20H,1-3H3,(H,17,19,21)/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=46.3987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.543 g/mol  logS: -4.09881  SlogP: 3.00282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15907  Sterimol/B1: 2.93255  Sterimol/B2: 4.96232  Sterimol/B3: 5.38896
  Sterimol/B4: 7.67533  Sterimol/L: 15.3341 
 
 Surface and Volume Properties
  Accessible surface: 622.649  Positive charged surface: 329.319  Negative charged surface: 293.33  Volume: 345.875
  Hydrophobic surface: 453.052  Hydrophilic surface: 169.597
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.