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ANALYTICONDISCOVERY-ZINC04237153

 MMsINC code: MMs00033012
Type: Neutral
Formula: C19H20N2O5S
SMILES:   s1cccc1C1=CC=C2N(CC3CC2CN(C3)C(=O)COCC(O)=O)C1=O
InChI:   InChI=1/C19H20N2O5S/c22-17(10-26-11-18(23)24)20-7-12-6-13(9-20)15-4-3-14(16-2-1-5-27-16)19(25)21(15)8-12/h1-5,12-13H,6-11H2,(H,23,24)/t12-,13+/m0/s1

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Potential Energy
Epot(MMFF94)=103.297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.444 g/mol  logS: -3.00463  SlogP: 1.4371  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.204874  Sterimol/B1: 2.26081  Sterimol/B2: 3.80089  Sterimol/B3: 4.46272
  Sterimol/B4: 10.6566  Sterimol/L: 13.7242 
 
 Surface and Volume Properties
  Accessible surface: 605.105  Positive charged surface: 375.872  Negative charged surface: 229.234  Volume: 343.125
  Hydrophobic surface: 442.747  Hydrophilic surface: 162.358
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00033013
ANALYTICONDISCOVERY-ZINC04237153