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CHEMDIV-ZINC06901404

 MMsINC code: MMs01059272
Type: Neutral
Formula: C20H28N4O4S
SMILES:   S(=O)(=O)(N1CCCC1)c1cc2c(n(cc2)CC(=O)NCCN2CCOCC2)cc1
InChI:   InChI=1/C20H28N4O4S/c25-20(21-6-10-22-11-13-28-14-12-22)16-23-9-5-17-15-18(3-4-19(17)23)29(26,27)24-7-1-2-8-24/h3-5,9,15H,1-2,6-8,10-14,16H2,(H,21,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.4384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.534 g/mol  logS: -2.39667  SlogP: 1.1406  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0454854  Sterimol/B1: 3.3428  Sterimol/B2: 4.11343  Sterimol/B3: 4.24911
  Sterimol/B4: 6.49958  Sterimol/L: 21.4038 
 
 Surface and Volume Properties
  Accessible surface: 711.756  Positive charged surface: 519.55  Negative charged surface: 186.677  Volume: 390
  Hydrophobic surface: 581.665  Hydrophilic surface: 130.091
 
 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: 1
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Ions/Tautomers related molecules


MMs01059273
CHEMDIV-ZINC06901404