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PUBCHEM-ZINC01467523

 MMsINC code: MMs02810166
Type: Neutral
Formula: C23H20N4O3S
SMILES:   S(=O)(=O)(N1c2c(CC1C)cccc2)c1cc(ccc1)C(=O)Nc1[nH]c2c(n1)cccc
2
InChI:   InChI=1/C23H20N4O3S/c1-15-13-16-7-2-5-12-21(16)27(15)31(29,30)18-9-6-8-17(14-18)22(28)26-23-24-19-10-3-4-11-20(19)25-23/h2-12,14-15H,13H2,1H3,(H2,24,25,26,28)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.7116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.504 g/mol  logS: -6.62481  SlogP: 3.95507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0547218  Sterimol/B1: 2.45512  Sterimol/B2: 3.3748  Sterimol/B3: 5.38114
  Sterimol/B4: 8.67109  Sterimol/L: 20.2539 
 
 Surface and Volume Properties
  Accessible surface: 675.485  Positive charged surface: 368.009  Negative charged surface: 307.475  Volume: 386.875
  Hydrophobic surface: 517.716  Hydrophilic surface: 157.769
 
 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: no related molecules available.