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NCID-ZINC01614123

 MMsINC code: MMs02264060
Type: Neutral
Formula: C22H32N6S3+2
SMILES:   s1c(ccc1-c1nc(SCC[NH+](C)C)ncc1C)-c1nc(SCC[NH+](C)C)ncc1C
InChI:   InChI=1/C22H30N6S3/c1-15-13-23-21(29-11-9-27(3)4)25-19(15)17-7-8-18(31-17)20-16(2)14-24-22(26-20)30-12-10-28(5)6/h7-8,13-14H,9-12H2,1-6H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.6292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 476.738 g/mol  logS: -6.88653  SlogP: 1.75214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.018374  Sterimol/B1: 2.40508  Sterimol/B2: 2.4602  Sterimol/B3: 5.24385
  Sterimol/B4: 8.37378  Sterimol/L: 26.8875 
 
 Surface and Volume Properties
  Accessible surface: 849.4  Positive charged surface: 651.125  Negative charged surface: 198.275  Volume: 468.5
  Hydrophobic surface: 602.941  Hydrophilic surface: 246.459
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  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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Ions/Tautomers related molecules


MMs02264061
NCID-ZINC01614123