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PUBCHEM-ZINC04517178

 MMsINC code: MMs03127360
Type: Neutral
Formula: C16H19N3O5S
SMILES:   S(=O)(=O)(NC(CC(=O)N)C(O)=O)c1c2c(ccc1)c(N(C)C)ccc2
InChI:   InChI=1/C16H19N3O5S/c1-19(2)13-7-3-6-11-10(13)5-4-8-14(11)25(23,24)18-12(16(21)22)9-15(17)20/h3-8,12,18H,9H2,1-2H3,(H2,17,20)(H,21,22)/t12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.41 g/mol  logS: -3.18447  SlogP: 0.5127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15734  Sterimol/B1: 2.51709  Sterimol/B2: 3.99664  Sterimol/B3: 5.75679
  Sterimol/B4: 6.04612  Sterimol/L: 15.1855 
 
 Surface and Volume Properties
  Accessible surface: 545.722  Positive charged surface: 364.339  Negative charged surface: 177.102  Volume: 315.875
  Hydrophobic surface: 325.523  Hydrophilic surface: 220.199
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs03127361
PUBCHEM-ZINC04517178