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PUBCHEM-ZINC06213621

 MMsINC code: MMs03616962
Type: Neutral
Formula: C19H16ClNO5S
SMILES:   Clc1ccc(cc1C(O)=O)-c1oc(cc1)\C=C\1/SC(=O)N(CC(C)C)C/1=O
InChI:   InChI=1/C19H16ClNO5S/c1-10(2)9-21-17(22)16(27-19(21)25)8-12-4-6-15(26-12)11-3-5-14(20)13(7-11)18(23)24/h3-8,10H,9H2,1-2H3,(H,23,24)/b16-8+

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Potential Energy
Epot(MMFF94)=65.5359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.858 g/mol  logS: -6.56586  SlogP: 4.9905  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0842672  Sterimol/B1: 3.46749  Sterimol/B2: 3.4874  Sterimol/B3: 4.04539
  Sterimol/B4: 8.87494  Sterimol/L: 14.4174 
 
 Surface and Volume Properties
  Accessible surface: 591.199  Positive charged surface: 293.083  Negative charged surface: 298.117  Volume: 345.375
  Hydrophobic surface: 383.975  Hydrophilic surface: 207.224
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs03616963
PUBCHEM-ZINC06213621