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CHEMDIV-ZINC06948485

 MMsINC code: MMs01067909
Type: Neutral
Formula: C17H17N3O3S2
SMILES:   s1c2cc(S(=O)(=O)NCC(=O)NCc3ccccc3)ccc2nc1C
InChI:   InChI=1/C17H17N3O3S2/c1-12-20-15-8-7-14(9-16(15)24-12)25(22,23)19-11-17(21)18-10-13-5-3-2-4-6-13/h2-9,19H,10-11H2,1H3,(H,18,21)

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Potential Energy
Epot(MMFF94)=36.9014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.473 g/mol  logS: -3.84073  SlogP: 2.46582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0582921  Sterimol/B1: 2.30191  Sterimol/B2: 3.72263  Sterimol/B3: 3.90692
  Sterimol/B4: 9.72054  Sterimol/L: 16.9789 
 
 Surface and Volume Properties
  Accessible surface: 635.564  Positive charged surface: 339.536  Negative charged surface: 296.028  Volume: 330.125
  Hydrophobic surface: 471.594  Hydrophilic surface: 163.97
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.