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PUBCHEM-ZINC05688152

 MMsINC code: MMs03348832
Type: Ionized
Formula: C23H24N5OS+
SMILES:   s1cc(c2c1nc(nc2NCc1cccnc1)C[NH+]1CCOCC1)-c1ccccc1
InChI:   InChI=1/C23H23N5OS/c1-2-6-18(7-3-1)19-16-30-23-21(19)22(25-14-17-5-4-8-24-13-17)26-20(27-23)15-28-9-11-29-12-10-28/h1-8,13,16H,9-12,14-15H2,(H,25,26,27)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.2201 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.545 g/mol  logS: -5.56689  SlogP: 3.3133  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10874  Sterimol/B1: 3.55902  Sterimol/B2: 4.63627  Sterimol/B3: 5.17923
  Sterimol/B4: 7.22358  Sterimol/L: 16.3326 
 
 Surface and Volume Properties
  Accessible surface: 688.601  Positive charged surface: 495.053  Negative charged surface: 189.288  Volume: 406.625
  Hydrophobic surface: 600.32  Hydrophilic surface: 88.281
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Parent related molecule:


MMs03348831
PUBCHEM-ZINC05688152