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PUBCHEM-ZINC01988591

 MMsINC code: MMs02838062
Type: Neutral
Formula: C20H15ClN4O4S2
SMILES:   ClC1=C(Nc2ccc(S(=O)(=O)Nc3sccn3)cc2)C(=O)N(C1=O)c1ccc(cc1)C
InChI:   InChI=1/C20H15ClN4O4S2/c1-12-2-6-14(7-3-12)25-18(26)16(21)17(19(25)27)23-13-4-8-15(9-5-13)31(28,29)24-20-22-10-11-30-20/h2-11,23H,1H3,(H,22,24)

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Potential Energy
Epot(MMFF94)=94.2244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.949 g/mol  logS: -6.61726  SlogP: 3.79692  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.127572  Sterimol/B1: 3.23893  Sterimol/B2: 3.70551  Sterimol/B3: 6.66027
  Sterimol/B4: 7.2047  Sterimol/L: 17.4165 
 
 Surface and Volume Properties
  Accessible surface: 686.759  Positive charged surface: 321.527  Negative charged surface: 365.233  Volume: 383.875
  Hydrophobic surface: 496.377  Hydrophilic surface: 190.382
 
 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: no related molecules available.