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MDPI-ZINC02022613

 MMsINC code: MMs02176209
Type: Neutral
Formula: C19H19NO6S
SMILES:   S(CC(NC(OCc1ccccc1)=O)C(O)=O)C(OCc1ccccc1)=O
InChI:   InChI=1/C19H19NO6S/c21-17(22)16(20-18(23)25-11-14-7-3-1-4-8-14)13-27-19(24)26-12-15-9-5-2-6-10-15/h1-10,16H,11-13H2,(H,20,23)(H,21,22)/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=35.7201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.428 g/mol  logS: -4.82758  SlogP: 3.9688  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0378717  Sterimol/B1: 2.68525  Sterimol/B2: 2.69858  Sterimol/B3: 4.17405
  Sterimol/B4: 10.7942  Sterimol/L: 19.1465 
 
 Surface and Volume Properties
  Accessible surface: 702.487  Positive charged surface: 385.905  Negative charged surface: 316.581  Volume: 354.75
  Hydrophobic surface: 477.778  Hydrophilic surface: 224.709
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02176210
MDPI-ZINC02022613