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IFLAB-ZINC04036151

 MMsINC code: MMs02009248
Type: Neutral
Formula: C17H19N3O3S2
SMILES:   s1cccc1C1N(N=C(C1)c1cc(NS(=O)(=O)C)ccc1)C(=O)CC
InChI:   InChI=1/C17H19N3O3S2/c1-3-17(21)20-15(16-8-5-9-24-16)11-14(18-20)12-6-4-7-13(10-12)19-25(2,22)23/h4-10,15,19H,3,11H2,1-2H3/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=68.9304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.489 g/mol  logS: -3.6155  SlogP: 3.3028  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0704655  Sterimol/B1: 2.41046  Sterimol/B2: 3.58138  Sterimol/B3: 3.99102
  Sterimol/B4: 9.33251  Sterimol/L: 16.2449 
 
 Surface and Volume Properties
  Accessible surface: 623.254  Positive charged surface: 348.152  Negative charged surface: 275.102  Volume: 338
  Hydrophobic surface: 479.114  Hydrophilic surface: 144.14
 
 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.