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CHEMSTAR-ZINC03991770

 MMsINC code: MMs01085999
Type: Neutral
Formula: C23H22N4O4S2
SMILES:   S(=O)(=O)(Nc1ccc(cc1)-c1n[nH]c(NS(=O)(=O)c2ccc(cc2)C)c1)c1cc
c(cc1)C
InChI:   InChI=1/C23H22N4O4S2/c1-16-3-11-20(12-4-16)32(28,29)26-19-9-7-18(8-10-19)22-15-23(25-24-22)27-33(30,31)21-13-5-17(2)6-14-21/h3-15,26H,1-2H3,(H2,24,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.6503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.585 g/mol  logS: -6.79888  SlogP: 4.29514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.062332  Sterimol/B1: 2.83476  Sterimol/B2: 3.00764  Sterimol/B3: 5.2968
  Sterimol/B4: 7.83155  Sterimol/L: 19.4391 
 
 Surface and Volume Properties
  Accessible surface: 748.169  Positive charged surface: 388.021  Negative charged surface: 360.148  Volume: 420.125
  Hydrophobic surface: 539.199  Hydrophilic surface: 208.97
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.