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PUBCHEM-ZINC02191293

 MMsINC code: MMs02883811
Type: Neutral
Formula: C21H27N5O2S
SMILES:   S(=O)(=O)(N1CCCCC1)c1cnccc1N1CCN(\N=C\c2ccccc2)CC1
InChI:   InChI=1/C21H27N5O2S/c27-29(28,26-11-5-2-6-12-26)21-18-22-10-9-20(21)24-13-15-25(16-14-24)23-17-19-7-3-1-4-8-19/h1,3-4,7-10,17-18H,2,5-6,11-16H2/b23-17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.408 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.546 g/mol  logS: -2.53879  SlogP: 2.4123  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0909544  Sterimol/B1: 3.29209  Sterimol/B2: 4.3325  Sterimol/B3: 5.62235
  Sterimol/B4: 6.90331  Sterimol/L: 17.3789 
 
 Surface and Volume Properties
  Accessible surface: 651.339  Positive charged surface: 456.969  Negative charged surface: 194.369  Volume: 391.125
  Hydrophobic surface: 558.533  Hydrophilic surface: 92.806
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.