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NIH-ZINC06577145

 MMsINC code: MMs02541421
Type: Ionized
Formula: C24H33N4O3S+
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)N1CC[NH+](CC1)C1CCCC1)c1c2ncccc2ccc
1
InChI:   InChI=1/C24H32N4O3S/c29-24(27-17-15-26(16-18-27)21-7-1-2-8-21)20-10-13-28(14-11-20)32(30,31)22-9-3-5-19-6-4-12-25-23(19)22/h3-6,9,12,20-21H,1-2,7-8,10-11,13-18H2/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.0887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.619 g/mol  logS: -3.24068  SlogP: 1.3052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158224  Sterimol/B1: 3.21254  Sterimol/B2: 5.3709  Sterimol/B3: 5.95451
  Sterimol/B4: 6.51651  Sterimol/L: 16.3614 
 
 Surface and Volume Properties
  Accessible surface: 691.406  Positive charged surface: 498.463  Negative charged surface: 189.779  Volume: 437.625
  Hydrophobic surface: 583.266  Hydrophilic surface: 108.14
 
 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:


MMs02541420
NIH-ZINC06577145