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ENAMINE-ZINC03310926

 MMsINC code: MMs01363882
Type: Neutral
Formula: C22H28N5O3S3+
SMILES:   s1cccc1S(=O)(=O)N1CCN(CC1)c1nc(nc2sc3CCCc3c12)C[NH+]1CCOCC1
InChI:   InChI=1/C22H27N5O3S3/c28-33(29,19-5-2-14-31-19)27-8-6-26(7-9-27)21-20-16-3-1-4-17(16)32-22(20)24-18(23-21)15-25-10-12-30-13-11-25/h2,5,14H,1,3-4,6-13,15H2/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 506.696 g/mol  logS: -5.15704  SlogP: 1.43384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128146  Sterimol/B1: 3.16798  Sterimol/B2: 3.85033  Sterimol/B3: 4.32132
  Sterimol/B4: 10.7711  Sterimol/L: 15.9592 
 
 Surface and Volume Properties
  Accessible surface: 686.491  Positive charged surface: 466.242  Negative charged surface: 215.914  Volume: 449.25
  Hydrophobic surface: 551.528  Hydrophilic surface: 134.963
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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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Ions/Tautomers related molecules


MMs01363883
ENAMINE-ZINC03310926