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IFLAB-ZINC04276454

 MMsINC code: MMs02034962
Type: Neutral
Formula: C13H15N3O3S2
SMILES:   s1c2cc(S(=O)(=O)N3CCCC3)ccc2nc1NC(=O)C
InChI:   InChI=1/C13H15N3O3S2/c1-9(17)14-13-15-11-5-4-10(8-12(11)20-13)21(18,19)16-6-2-3-7-16/h4-5,8H,2-3,6-7H2,1H3,(H,14,15,17)

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Potential Energy
Epot(MMFF94)=28.0844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.413 g/mol  logS: -3.34712  SlogP: 2.0392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0817055  Sterimol/B1: 3.2359  Sterimol/B2: 3.61557  Sterimol/B3: 4.77325
  Sterimol/B4: 5.25087  Sterimol/L: 16.3714 
 
 Surface and Volume Properties
  Accessible surface: 530.862  Positive charged surface: 314.01  Negative charged surface: 216.852  Volume: 276.25
  Hydrophobic surface: 389.253  Hydrophilic surface: 141.609
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.