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PUBCHEM-ZINC03646616

 MMsINC code: MMs03033066
Type: Neutral
Formula: C16H20N2O5S
SMILES:   S(=O)(=O)(NC(CCO)C(O)=O)c1c2c(ccc1)c(N(C)C)ccc2
InChI:   InChI=1/C16H20N2O5S/c1-18(2)14-7-3-6-12-11(14)5-4-8-15(12)24(22,23)17-13(9-10-19)16(20)21/h3-8,13,17,19H,9-10H2,1-2H3,(H,20,21)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=99.6563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.411 g/mol  logS: -3.02322  SlogP: 1.0197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134765  Sterimol/B1: 3.10096  Sterimol/B2: 3.23561  Sterimol/B3: 6.14571
  Sterimol/B4: 6.24303  Sterimol/L: 16.3715 
 
 Surface and Volume Properties
  Accessible surface: 554.317  Positive charged surface: 378.783  Negative charged surface: 171.35  Volume: 311.25
  Hydrophobic surface: 373.024  Hydrophilic surface: 181.293
 
 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


MMs03033067
PUBCHEM-ZINC03646616