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PUBCHEM-ZINC00642982

 MMsINC code: MMs02718988
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-/m0/s1

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Potential Energy
Epot(MMFF94)=98.5797 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: 0.130459  Sterimol/B1: 2.76854  Sterimol/B2: 3.21704  Sterimol/B3: 6.01285
  Sterimol/B4: 6.30656  Sterimol/L: 16.3439 
 
 Surface and Volume Properties
  Accessible surface: 558.768  Positive charged surface: 377.751  Negative charged surface: 176.832  Volume: 317.125
  Hydrophobic surface: 335.284  Hydrophilic surface: 223.484
 
 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


MMs02718989
PUBCHEM-ZINC00642982