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NCID-ZINC01768417

 MMsINC code: MMs02370540
Type: Neutral
Formula: C20H13ClN4O4S
SMILES:   ClC1=C(Nc2ccc(S(=O)(=O)Nc3ncccn3)cc2)C(=O)c2c(cccc2)C1=O
InChI:   InChI=1/C20H13ClN4O4S/c21-16-17(19(27)15-5-2-1-4-14(15)18(16)26)24-12-6-8-13(9-7-12)30(28,29)25-20-22-10-3-11-23-20/h1-11,24H,(H,22,23,25)

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Potential Energy
Epot(MMFF94)=68.2191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.867 g/mol  logS: -6.30298  SlogP: 3.3278  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.132044  Sterimol/B1: 2.48776  Sterimol/B2: 4.98162  Sterimol/B3: 6.02848
  Sterimol/B4: 7.75127  Sterimol/L: 15.9601 
 
 Surface and Volume Properties
  Accessible surface: 635.468  Positive charged surface: 321.71  Negative charged surface: 313.758  Volume: 359.875
  Hydrophobic surface: 445.493  Hydrophilic surface: 189.975
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.