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PUBCHEM-ZINC02946659

 MMsINC code: MMs02964516
Type: Neutral
Formula: C19H14ClNO7S
SMILES:   Clc1ccc(cc1C(O)=O)-c1oc(cc1)\C=C/1\SC(=O)N(CC(OCC)=O)C\1=O
InChI:   InChI=1/C19H14ClNO7S/c1-2-27-16(22)9-21-17(23)15(29-19(21)26)8-11-4-6-14(28-11)10-3-5-13(20)12(7-10)18(24)25/h3-8H,2,9H2,1H3,(H,24,25)/b15-8-

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Potential Energy
Epot(MMFF94)=49.8211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.84 g/mol  logS: -6.57049  SlogP: 3.8976  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0303158  Sterimol/B1: 2.44578  Sterimol/B2: 4.46563  Sterimol/B3: 5.05839
  Sterimol/B4: 6.77732  Sterimol/L: 20.1159 
 
 Surface and Volume Properties
  Accessible surface: 665.156  Positive charged surface: 341.246  Negative charged surface: 323.911  Volume: 360.125
  Hydrophobic surface: 413.639  Hydrophilic surface: 251.517
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02964517
PUBCHEM-ZINC02946659