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IFLAB-ZINC04036147

 MMsINC code: MMs02009244
Type: Neutral
Formula: C16H17N3O3S2
SMILES:   s1cccc1C1N(N=C(C1)c1cc(NS(=O)(=O)C)ccc1)C(=O)C
InChI:   InChI=1/C16H17N3O3S2/c1-11(20)19-15(16-7-4-8-23-16)10-14(17-19)12-5-3-6-13(9-12)18-24(2,21)22/h3-9,15,18H,10H2,1-2H3/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=69.5678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.462 g/mol  logS: -3.41373  SlogP: 2.9127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0718409  Sterimol/B1: 2.38765  Sterimol/B2: 3.63318  Sterimol/B3: 3.92813
  Sterimol/B4: 8.74401  Sterimol/L: 16.6297 
 
 Surface and Volume Properties
  Accessible surface: 592  Positive charged surface: 309.804  Negative charged surface: 282.197  Volume: 318.5
  Hydrophobic surface: 460.11  Hydrophilic surface: 131.89
 
 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.