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ENAMINE-ZINC03358294

 MMsINC code: MMs01394266
Type: Neutral
Formula: C20H28N5S+3
SMILES:   S(C(C)C)c1[nH+]c2c(n1C[NH+]1CCN(CC1)c1[nH+]cccc1)cccc2
InChI:   InChI=1/C20H25N5S/c1-16(2)26-20-22-17-7-3-4-8-18(17)25(20)15-23-11-13-24(14-12-23)19-9-5-6-10-21-19/h3-10,16H,11-15H2,1-2H3/p+3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.2825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.545 g/mol  logS: -4.43008  SlogP: 1.399  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0880416  Sterimol/B1: 2.38439  Sterimol/B2: 3.8531  Sterimol/B3: 4.83032
  Sterimol/B4: 9.25305  Sterimol/L: 16.6424 
 
 Surface and Volume Properties
  Accessible surface: 639.566  Positive charged surface: 459.185  Negative charged surface: 180.381  Volume: 377.875
  Hydrophobic surface: 484.83  Hydrophilic surface: 154.736
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 5
  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


MMs01394267
ENAMINE-ZINC03358294