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CHEMBRIDGE-ZINC04755711

 MMsINC code: MMs00785174
Type: Neutral
Formula: C16H12ClN3O4S
SMILES:   Clc1cc(ccc1)-c1oc(cc1)\C=N\N=C/1\SC(CC(O)=O)C(=O)N\1
InChI:   InChI=1/C16H12ClN3O4S/c17-10-3-1-2-9(6-10)12-5-4-11(24-12)8-18-20-16-19-15(23)13(25-16)7-14(21)22/h1-6,8,13H,7H2,(H,21,22)(H,19,20,23)/b18-8+/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=32.3339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.808 g/mol  logS: -6.20781  SlogP: 2.9962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0125381  Sterimol/B1: 2.48156  Sterimol/B2: 3.06423  Sterimol/B3: 3.07824
  Sterimol/B4: 8.19988  Sterimol/L: 20.6911 
 
 Surface and Volume Properties
  Accessible surface: 620.801  Positive charged surface: 300.314  Negative charged surface: 320.487  Volume: 313
  Hydrophobic surface: 370.98  Hydrophilic surface: 249.821
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00785175
CHEMBRIDGE-ZINC04755711