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MDPI-ZINC02022613

 MMsINC code: MMs02176210
Type: Ionized
Formula: C19H18NO6S-
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)/p-1/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=31.9582 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.42 g/mol  logS: -5.08803  SlogP: 2.6341  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0466569  Sterimol/B1: 2.77953  Sterimol/B2: 3.10332  Sterimol/B3: 4.50232
  Sterimol/B4: 9.28528  Sterimol/L: 20.1192 
 
 Surface and Volume Properties
  Accessible surface: 692.705  Positive charged surface: 365.808  Negative charged surface: 326.897  Volume: 352.125
  Hydrophobic surface: 481.758  Hydrophilic surface: 210.947
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs02176209
MDPI-ZINC02022613