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PUBCHEM-ZINC02986240

 MMsINC code: MMs02974915
Type: Neutral
Formula: C22H13ClFNO4S2
SMILES:   Clc1ccc(cc1C(O)=O)-c1oc(cc1)\C=C/1\SC(=S)N(Cc2ccc(F)cc2)C\1=
O
InChI:   InChI=1/C22H13ClFNO4S2/c23-17-7-3-13(9-16(17)21(27)28)18-8-6-15(29-18)10-19-20(26)25(22(30)31-19)11-12-1-4-14(24)5-2-12/h1-10H,11H2,(H,27,28)/b19-10-

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Potential Energy
Epot(MMFF94)=75.6969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 473.932 g/mol  logS: -9.15127  SlogP: 6.1051  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0543588  Sterimol/B1: 3.99415  Sterimol/B2: 4.14003  Sterimol/B3: 4.47975
  Sterimol/B4: 7.65156  Sterimol/L: 18.3068 
 
 Surface and Volume Properties
  Accessible surface: 672.12  Positive charged surface: 288.341  Negative charged surface: 383.779  Volume: 391.375
  Hydrophobic surface: 466.078  Hydrophilic surface: 206.042
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02974916
PUBCHEM-ZINC02986240