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ENAMINE-ZINC03539150

 MMsINC code: MMs01498003
Type: Tautomer
Formula: C19H22N4O3S3
SMILES:   s1cccc1S(=O)(=O)N1CCN(CC1)CC=1NC(=O)c2c3CCCCc3sc2N=1
InChI:   InChI=1/C19H22N4O3S3/c24-18-17-13-4-1-2-5-14(13)28-19(17)21-15(20-18)12-22-7-9-23(10-8-22)29(25,26)16-6-3-11-27-16/h3,6,11H,1-2,4-5,7-10,12H2,(H,20,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.8779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.608 g/mol  logS: -4.96491  SlogP: 2.46824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0374055  Sterimol/B1: 2.55085  Sterimol/B2: 3.1421  Sterimol/B3: 4.38563
  Sterimol/B4: 8.35642  Sterimol/L: 18.6348 
 
 Surface and Volume Properties
  Accessible surface: 666.832  Positive charged surface: 412.124  Negative charged surface: 254.708  Volume: 383.5
  Hydrophobic surface: 537.512  Hydrophilic surface: 129.32
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 0
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Parent related molecule:


MMs01498002
ENAMINE-ZINC03539150