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IFLAB-ZINC04275729

 MMsINC code: MMs02034398
Type: Neutral
Formula: C16H17N3O5S2
SMILES:   s1ccc(C(=O)N)c1NC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1
InChI:   InChI=1/C16H17N3O5S2/c17-14(20)13-5-10-25-16(13)18-15(21)11-1-3-12(4-2-11)26(22,23)19-6-8-24-9-7-19/h1-5,10H,6-9H2,(H2,17,20)(H,18,21)

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Potential Energy
Epot(MMFF94)=74.0747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.46 g/mol  logS: -3.77704  SlogP: 1.1202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0375283  Sterimol/B1: 2.49206  Sterimol/B2: 3.62742  Sterimol/B3: 3.83115
  Sterimol/B4: 6.95042  Sterimol/L: 17.5558 
 
 Surface and Volume Properties
  Accessible surface: 599.336  Positive charged surface: 346.206  Negative charged surface: 253.13  Volume: 327.875
  Hydrophobic surface: 407.113  Hydrophilic surface: 192.223
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.