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ENAMINE-ZINC02619812

 MMsINC code: MMs01254604
Type: Neutral
Formula: C16H16N4O4S2
SMILES:   s1c2ncnc(OCC(=O)Nc3ccc(S(=O)(=O)N)cc3)c2c(C)c1C
InChI:   InChI=1/C16H16N4O4S2/c1-9-10(2)25-16-14(9)15(18-8-19-16)24-7-13(21)20-11-3-5-12(6-4-11)26(17,22)23/h3-6,8H,7H2,1-2H3,(H,20,21)(H2,17,22,23)

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Potential Energy
Epot(MMFF94)=58.814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.46 g/mol  logS: -5.61121  SlogP: 1.97304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.019431  Sterimol/B1: 2.95674  Sterimol/B2: 3.10999  Sterimol/B3: 3.2877
  Sterimol/B4: 7.58036  Sterimol/L: 18.8677 
 
 Surface and Volume Properties
  Accessible surface: 625.455  Positive charged surface: 356.447  Negative charged surface: 264.27  Volume: 328.25
  Hydrophobic surface: 375.545  Hydrophilic surface: 249.91
 
 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


MMs01254605
ENAMINE-ZINC02619812