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LOPAC-ZINC04475343

 MMsINC code: MMs02126431
Type: Ionized
Formula: C27H37N4O3S+
SMILES:   S(=O)(=O)(NCCCC[NH+]1CCN(CC1)c1ccccc1OC)c1c2c(ccc1)c(N(C)C)c
cc2
InChI:   InChI=1/C27H36N4O3S/c1-29(2)24-13-8-11-23-22(24)10-9-15-27(23)35(32,33)28-16-6-7-17-30-18-20-31(21-19-30)25-12-4-5-14-26(25)34-3/h4-5,8-15,28H,6-7,16-21H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.54 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 497.684 g/mol  logS: -5.22616  SlogP: 2.378  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0660946  Sterimol/B1: 2.11416  Sterimol/B2: 4.44923  Sterimol/B3: 5.52211
  Sterimol/B4: 8.93507  Sterimol/L: 23.589 
 
 Surface and Volume Properties
  Accessible surface: 840.694  Positive charged surface: 629.241  Negative charged surface: 205.61  Volume: 498
  Hydrophobic surface: 732.245  Hydrophilic surface: 108.449
 
 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:


MMs02126430
LOPAC-ZINC04475343