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PUBCHEM-ZINC06858567

 MMsINC code: MMs03878151
Type: Neutral
Formula: C21H27N5O2S
SMILES:   S(=O)(Cc1nccc(OCCN2CCN(CC2)C)c1C)c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C21H27N5O2S/c1-16-19(15-29(27)21-23-17-5-3-4-6-18(17)24-21)22-8-7-20(16)28-14-13-26-11-9-25(2)10-12-26/h3-8H,9-15H2,1-2H3,(H,23,24)/t29-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.546 g/mol  logS: -3.51464  SlogP: 2.46672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0474802  Sterimol/B1: 3.32825  Sterimol/B2: 4.46736  Sterimol/B3: 4.84422
  Sterimol/B4: 6.34313  Sterimol/L: 20.5339 
 
 Surface and Volume Properties
  Accessible surface: 713.459  Positive charged surface: 543.491  Negative charged surface: 169.968  Volume: 393.375
  Hydrophobic surface: 618.041  Hydrophilic surface: 95.418
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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


MMs03878152
PUBCHEM-ZINC06858567