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ENAMINE-ZINC03444431

 MMsINC code: MMs01446352
Type: Neutral
Formula: C21H22N4O4S2
SMILES:   s1c2CCCc2c2c1ncnc2OCC(=O)Nc1ccc(S(=O)(=O)N2CCCC2)cc1
InChI:   InChI=1/C21H22N4O4S2/c26-18(12-29-20-19-16-4-3-5-17(16)30-21(19)23-13-22-20)24-14-6-8-15(9-7-14)31(27,28)25-10-1-2-11-25/h6-9,13H,1-5,10-12H2,(H,24,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.563 g/mol  logS: -5.95027  SlogP: 2.98194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0438241  Sterimol/B1: 4.26461  Sterimol/B2: 4.53387  Sterimol/B3: 5.30415
  Sterimol/B4: 6.10012  Sterimol/L: 20.7295 
 
 Surface and Volume Properties
  Accessible surface: 719.224  Positive charged surface: 478.934  Negative charged surface: 234.997  Volume: 401.875
  Hydrophobic surface: 544.871  Hydrophilic surface: 174.353
 
 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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Ions/Tautomers related molecules: no related molecules available.