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NIH-ZINC04001690

 MMsINC code: MMs02526523
Type: Ionized
Formula: C25H37N4O3S+
SMILES:   S(=O)(=O)(Nc1cc(ccc1N1CCCCC1)C(=O)NCC[NH+](CC)CC)c1ccc(cc1)C
InChI:   InChI=1/C25H36N4O3S/c1-4-28(5-2)18-15-26-25(30)21-11-14-24(29-16-7-6-8-17-29)23(19-21)27-33(31,32)22-12-9-20(3)10-13-22/h9-14,19,27H,4-8,15-18H2,1-3H3,(H,26,30)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.977 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 473.662 g/mol  logS: -4.87625  SlogP: 2.44062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.07313  Sterimol/B1: 3.7583  Sterimol/B2: 4.377  Sterimol/B3: 5.06113
  Sterimol/B4: 9.24175  Sterimol/L: 19.4979 
 
 Surface and Volume Properties
  Accessible surface: 782.056  Positive charged surface: 544.4  Negative charged surface: 237.656  Volume: 474.625
  Hydrophobic surface: 611.375  Hydrophilic surface: 170.681
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs02526522
NIH-ZINC04001690