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PUBCHEM-ZINC02067846

 MMsINC code: MMs02868736
Type: Neutral
Formula: C17H12ClNO5S2
SMILES:   Clc1cc(ccc1OC)-c1oc(cc1)\C=C\1/SC(=S)N(CC(O)=O)C/1=O
InChI:   InChI=1/C17H12ClNO5S2/c1-23-13-4-2-9(6-11(13)18)12-5-3-10(24-12)7-14-16(22)19(8-15(20)21)17(25)26-14/h2-7H,8H2,1H3,(H,20,21)/b14-7-

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Potential Energy
Epot(MMFF94)=62.5242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.87 g/mol  logS: -7.16521  SlogP: 3.8944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0183747  Sterimol/B1: 2.77864  Sterimol/B2: 2.97495  Sterimol/B3: 3.45658
  Sterimol/B4: 8.73328  Sterimol/L: 18.0717 
 
 Surface and Volume Properties
  Accessible surface: 625.041  Positive charged surface: 296.869  Negative charged surface: 328.172  Volume: 337.25
  Hydrophobic surface: 393.181  Hydrophilic surface: 231.86
 
 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


MMs02868737
PUBCHEM-ZINC02067846