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NIH-ZINC04388816

 MMsINC code: MMs02535142
Type: Ionized
Formula: C24H27N8O2S+
SMILES:   S(=O)(=O)(Cn1nnnc1C([NH+]1CCN(CC1)c1ncccn1)c1ccccc1)c1ccc(cc
1)C
InChI:   InChI=1/C24H26N8O2S/c1-19-8-10-21(11-9-19)35(33,34)18-32-23(27-28-29-32)22(20-6-3-2-4-7-20)30-14-16-31(17-15-30)24-25-12-5-13-26-24/h2-13,22H,14-18H2,1H3/p+1/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.7132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 491.6 g/mol  logS: -4.16589  SlogP: 1.05932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182176  Sterimol/B1: 3.46161  Sterimol/B2: 3.57992  Sterimol/B3: 7.2377
  Sterimol/B4: 10.0105  Sterimol/L: 18.2129 
 
 Surface and Volume Properties
  Accessible surface: 762.76  Positive charged surface: 474.102  Negative charged surface: 254.881  Volume: 458
  Hydrophobic surface: 635.634  Hydrophilic surface: 127.126
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 7  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: 0
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Parent related molecule:


MMs02535141
NIH-ZINC04388816