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PUBCHEM-ZINC03007215

 MMsINC code: MMs02978922
Type: Ionized
Formula: C28H33N4O3S3+
SMILES:   s1c2c(nc1-c1c3CC[NH+](Cc3sc1NC(=O)c1ccc(S(=O)(=O)N(CC)CC)cc1
)C(C)C)cccc2
InChI:   InChI=1/C28H32N4O3S3/c1-5-32(6-2)38(34,35)20-13-11-19(12-14-20)26(33)30-28-25(27-29-22-9-7-8-10-23(22)36-27)21-15-16-31(18(3)4)17-24(21)37-28/h7-14,18H,5-6,15-17H2,1-4H3,(H,30,33)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.9397 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 569.795 g/mol  logS: -8.0969  SlogP: 4.92337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0398463  Sterimol/B1: 2.71744  Sterimol/B2: 5.36363  Sterimol/B3: 6.21635
  Sterimol/B4: 7.15559  Sterimol/L: 21.5915 
 
 Surface and Volume Properties
  Accessible surface: 811.427  Positive charged surface: 484.672  Negative charged surface: 326.755  Volume: 528.75
  Hydrophobic surface: 620.46  Hydrophilic surface: 190.967
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs02978921
PUBCHEM-ZINC03007215