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ENAMINE-ZINC03310926

 MMsINC code: MMs01363883
Type: Tautomer
Formula: C22H27N5O3S3
SMILES:   s1cccc1S(=O)(=O)N1CCN(CC1)c1nc(nc2sc3CCCc3c12)CN1CCOCC1
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

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=174.729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 505.688 g/mol  logS: -5.18143  SlogP: 2.85094  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141253  Sterimol/B1: 2.92804  Sterimol/B2: 3.8172  Sterimol/B3: 4.11934
  Sterimol/B4: 10.9079  Sterimol/L: 15.5045 
 
 Surface and Volume Properties
  Accessible surface: 726.347  Positive charged surface: 484.481  Negative charged surface: 238.52  Volume: 440.125
  Hydrophobic surface: 606.317  Hydrophilic surface: 120.03
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  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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MMs01363882
ENAMINE-ZINC03310926