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PUBCHEM-ZINC02709476

 MMsINC code: MMs02911634
Type: Neutral
Formula: C20H20N4O3S
SMILES:   S(=O)(=O)(Nc1nc(ccn1)C)c1ccc(NC(=O)CCc2ccccc2)cc1
InChI:   InChI=1/C20H20N4O3S/c1-15-13-14-21-20(22-15)24-28(26,27)18-10-8-17(9-11-18)23-19(25)12-7-16-5-3-2-4-6-16/h2-6,8-11,13-14H,7,12H2,1H3,(H,23,25)(H,21,22,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.1588 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.471 g/mol  logS: -4.77809  SlogP: 3.15709  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.055966  Sterimol/B1: 2.40274  Sterimol/B2: 2.54233  Sterimol/B3: 5.27928
  Sterimol/B4: 8.34566  Sterimol/L: 20.3614 
 
 Surface and Volume Properties
  Accessible surface: 672.869  Positive charged surface: 396.603  Negative charged surface: 276.266  Volume: 363.875
  Hydrophobic surface: 523.547  Hydrophilic surface: 149.322
 
 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.