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NIH-ZINC06529953

 MMsINC code: MMs02538752
Type: Ionized
Formula: C24H29N4O2S+
SMILES:   S(=O)(=O)(NCC(N1CC[NH+](CC1)Cc1ccccc1)c1cccnc1)c1ccccc1
InChI:   InChI=1/C24H28N4O2S/c29-31(30,23-11-5-2-6-12-23)26-19-24(22-10-7-13-25-18-22)28-16-14-27(15-17-28)20-21-8-3-1-4-9-21/h1-13,18,24,26H,14-17,19-20H2/p+1/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.6819 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.588 g/mol  logS: -3.42075  SlogP: 1.8638  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186952  Sterimol/B1: 3.16775  Sterimol/B2: 3.28826  Sterimol/B3: 6.27286
  Sterimol/B4: 9.92579  Sterimol/L: 16.8845 
 
 Surface and Volume Properties
  Accessible surface: 719.708  Positive charged surface: 471.416  Negative charged surface: 248.293  Volume: 432.5
  Hydrophobic surface: 620.701  Hydrophilic surface: 99.007
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02538751
NIH-ZINC06529953