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ENAMINE-ZINC02641660

 MMsINC code: MMs01269453
Type: Tautomer
Formula: C20H24N4O3S
SMILES:   S(=O)(=O)(N1CCCC1)c1ccc(cc1)C(=O)N1CCN(CC1)c1ncccc1
InChI:   InChI=1/C20H24N4O3S/c25-20(23-15-13-22(14-16-23)19-5-1-2-10-21-19)17-6-8-18(9-7-17)28(26,27)24-11-3-4-12-24/h1-2,5-10H,3-4,11-16H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.503 g/mol  logS: -2.81467  SlogP: 1.8285  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0492985  Sterimol/B1: 2.52209  Sterimol/B2: 3.79781  Sterimol/B3: 4.3032
  Sterimol/B4: 6.90891  Sterimol/L: 19.938 
 
 Surface and Volume Properties
  Accessible surface: 653.097  Positive charged surface: 450.423  Negative charged surface: 202.674  Volume: 368.125
  Hydrophobic surface: 540.008  Hydrophilic surface: 113.089
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs01269452
ENAMINE-ZINC02641660