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PUBCHEM-ZINC03006905

 MMsINC code: MMs02978750
Type: Ionized
Formula: C23H32N3O5S2+
SMILES:   s1c2c(CC[NH+](C2)C)c(C(OCC)=O)c1NC(=O)c1ccc(S(=O)(=O)N(CCCC)
C)cc1
InChI:   InChI=1/C23H31N3O5S2/c1-5-7-13-26(4)33(29,30)17-10-8-16(9-11-17)21(27)24-22-20(23(28)31-6-2)18-12-14-25(3)15-19(18)32-22/h8-11H,5-7,12-15H2,1-4H3,(H,24,27)/p+1

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Potential Energy
Epot(MMFF94)=47.632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 494.657 g/mol  logS: -5.17043  SlogP: 2.43487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0593615  Sterimol/B1: 2.53599  Sterimol/B2: 3.9804  Sterimol/B3: 6.09567
  Sterimol/B4: 7.96533  Sterimol/L: 19.2628 
 
 Surface and Volume Properties
  Accessible surface: 757.198  Positive charged surface: 542.887  Negative charged surface: 214.311  Volume: 461.375
  Hydrophobic surface: 567.365  Hydrophilic surface: 189.833
 
 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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02978749
PUBCHEM-ZINC03006905