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NIH-ZINC06577334

 MMsINC code: MMs02541632
Type: Ionized
Formula: C26H31N4O3S+
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)N1CC[NH+](CC1)Cc1ccccc1)c1c2ncccc2c
cc1
InChI:   InChI=1/C26H30N4O3S/c31-26(29-18-16-28(17-19-29)20-21-6-2-1-3-7-21)23-11-14-30(15-12-23)34(32,33)24-10-4-8-22-9-5-13-27-25(22)24/h1-10,13,23H,11-12,14-20H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.0921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 479.625 g/mol  logS: -4.05266  SlogP: 1.8292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122311  Sterimol/B1: 2.46008  Sterimol/B2: 3.82979  Sterimol/B3: 5.94255
  Sterimol/B4: 9.62423  Sterimol/L: 16.742 
 
 Surface and Volume Properties
  Accessible surface: 761.175  Positive charged surface: 502.57  Negative charged surface: 252.92  Volume: 460.5
  Hydrophobic surface: 647.619  Hydrophilic surface: 113.556
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
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Parent related molecule:


MMs02541631
NIH-ZINC06577334