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PUBCHEM-ZINC02636670

 MMsINC code: MMs02908032
Type: Ionized
Formula: C24H27N4O3S2+
SMILES:   s1cccc1S(=O)(=O)N1CC[NH+](CC1)CC(=O)Nc1cc2c3c(n(c2cc1)CC)ccc
c3
InChI:   InChI=1/C24H26N4O3S2/c1-2-28-21-7-4-3-6-19(21)20-16-18(9-10-22(20)28)25-23(29)17-26-11-13-27(14-12-26)33(30,31)24-8-5-15-32-24/h3-10,15-16H,2,11-14,17H2,1H3,(H,25,29)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.3673 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 483.637 g/mol  logS: -5.64002  SlogP: 2.6702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0318685  Sterimol/B1: 3.08587  Sterimol/B2: 4.30583  Sterimol/B3: 4.76419
  Sterimol/B4: 7.2054  Sterimol/L: 20.2982 
 
 Surface and Volume Properties
  Accessible surface: 764.241  Positive charged surface: 442.942  Negative charged surface: 309.78  Volume: 445.5
  Hydrophobic surface: 619.836  Hydrophilic surface: 144.405
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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: 0
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Parent related molecule:


MMs02908031
PUBCHEM-ZINC02636670