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LOPAC-ZINC04475343

 MMsINC code: MMs02126430
Type: Neutral
Formula: C27H36N4O3S
SMILES:   S(=O)(=O)(NCCCCN1CCN(CC1)c1ccccc1OC)c1c2c(ccc1)c(N(C)C)ccc2
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

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=210.3 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 496.676 g/mol  logS: -5.25055  SlogP: 3.7951  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0566782  Sterimol/B1: 2.41359  Sterimol/B2: 3.65264  Sterimol/B3: 6.22519
  Sterimol/B4: 9.07076  Sterimol/L: 22.5472 
 
 Surface and Volume Properties
  Accessible surface: 837.905  Positive charged surface: 620.792  Negative charged surface: 209.201  Volume: 485.125
  Hydrophobic surface: 745.964  Hydrophilic surface: 91.941
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs02126431
LOPAC-ZINC04475343