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IBS-ZINC01077242

 MMsINC code: MMs01760726
Type: Neutral
Formula: C17H19N3O3S2
SMILES:   s1cccc1C1N(N=C(C1)c1cc(NS(=O)(=O)CC)ccc1)C(=O)C
InChI:   InChI=1/C17H19N3O3S2/c1-3-25(22,23)19-14-7-4-6-13(10-14)15-11-16(17-8-5-9-24-17)20(18-15)12(2)21/h4-10,16,19H,3,11H2,1-2H3/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=66.1418 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.489 g/mol  logS: -3.74094  SlogP: 3.3028  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147154  Sterimol/B1: 2.92692  Sterimol/B2: 5.33509  Sterimol/B3: 5.36645
  Sterimol/B4: 5.77926  Sterimol/L: 16.2122 
 
 Surface and Volume Properties
  Accessible surface: 622.016  Positive charged surface: 334.548  Negative charged surface: 287.468  Volume: 335.5
  Hydrophobic surface: 474.88  Hydrophilic surface: 147.136
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.