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ENAMINE-ZINC03308103

 MMsINC code: MMs01362317
Type: Neutral
Formula: C17H16N4O4S2
SMILES:   s1c2CCCc2c2c1ncnc2OCC(=O)Nc1ccc(S(=O)(=O)N)cc1
InChI:   InChI=1/C17H16N4O4S2/c18-27(23,24)11-6-4-10(5-7-11)21-14(22)8-25-16-15-12-2-1-3-13(12)26-17(15)20-9-19-16/h4-7,9H,1-3,8H2,(H,21,22)(H2,18,23,24)

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Potential Energy
Epot(MMFF94)=72.8889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.471 g/mol  logS: -5.71094  SlogP: 1.84484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0254029  Sterimol/B1: 2.50997  Sterimol/B2: 3.70447  Sterimol/B3: 5.22757
  Sterimol/B4: 6.24688  Sterimol/L: 18.7682 
 
 Surface and Volume Properties
  Accessible surface: 634.774  Positive charged surface: 389.561  Negative charged surface: 239.92  Volume: 335.75
  Hydrophobic surface: 386.733  Hydrophilic surface: 248.041
 
 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


MMs01362318
ENAMINE-ZINC03308103