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NCID-ZINC01616771

 MMsINC code: MMs02266145
Type: Neutral
Formula: C20H28N6S3+2
SMILES:   s1c(ccc1-c1nc(SCC[NH+](C)C)ncc1)-c1nc(SCC[NH+](C)C)ncc1
InChI:   InChI=1/C20H26N6S3/c1-25(2)11-13-27-19-21-9-7-15(23-19)17-5-6-18(29-17)16-8-10-22-20(24-16)28-14-12-26(3)4/h5-10H,11-14H2,1-4H3/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.6552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.684 g/mol  logS: -6.56559  SlogP: 1.1353  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00798152  Sterimol/B1: 2.39258  Sterimol/B2: 3.8398  Sterimol/B3: 4.0764
  Sterimol/B4: 4.89955  Sterimol/L: 27.0189 
 
 Surface and Volume Properties
  Accessible surface: 807.437  Positive charged surface: 604.77  Negative charged surface: 202.667  Volume: 433.25
  Hydrophobic surface: 558.939  Hydrophilic surface: 248.498
 
 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


MMs02266146
NCID-ZINC01616771