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PUBCHEM-ZINC02851873

 MMsINC code: MMs02938840
Type: Ionized
Formula: C23H25N6O4S2+
SMILES:   S(=O)(=O)(Nc1ncccn1)c1ccc(NC(=S)N2CC[NH+](CC2)Cc2cc3OCOc3cc2
)cc1
InChI:   InChI=1/C23H24N6O4S2/c30-35(31,27-22-24-8-1-9-25-22)19-5-3-18(4-6-19)26-23(34)29-12-10-28(11-13-29)15-17-2-7-20-21(14-17)33-16-32-20/h1-9,14H,10-13,15-16H2,(H,26,34)(H,24,25,27)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.2156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 513.623 g/mol  logS: -5.68756  SlogP: 1.37  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0664581  Sterimol/B1: 2.48645  Sterimol/B2: 3.64653  Sterimol/B3: 4.64167
  Sterimol/B4: 10.7555  Sterimol/L: 19.8749 
 
 Surface and Volume Properties
  Accessible surface: 797.127  Positive charged surface: 521.174  Negative charged surface: 275.952  Volume: 453.25
  Hydrophobic surface: 547.311  Hydrophilic surface: 249.816
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs02938839
PUBCHEM-ZINC02851873