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PUBCHEM-ZINC06320716

 MMsINC code: MMs03672214
Type: Ionized
Formula: C24H35N4O3S+
SMILES:   S=C(N(CC1=Cc2cc(C)c(cc2NC1=O)C)CC[NH+]1CCOCC1)NCC1OCCC1
InChI:   InChI=1/C24H34N4O3S/c1-17-12-19-14-20(23(29)26-22(19)13-18(17)2)16-28(6-5-27-7-10-30-11-8-27)24(32)25-15-21-4-3-9-31-21/h12-14,21H,3-11,15-16H2,1-2H3,(H,25,32)(H,26,29)/p+1/t21-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.5271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 459.635 g/mol  logS: -5.394  SlogP: 0.90954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0944738  Sterimol/B1: 3.55373  Sterimol/B2: 4.09262  Sterimol/B3: 5.53674
  Sterimol/B4: 7.15715  Sterimol/L: 18.6141 
 
 Surface and Volume Properties
  Accessible surface: 717.055  Positive charged surface: 513.999  Negative charged surface: 203.056  Volume: 455
  Hydrophobic surface: 559.048  Hydrophilic surface: 158.007
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs03672213
PUBCHEM-ZINC06320716