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ENAMINE-ZINC05867215

 MMsINC code: MMs01643819
Type: Tautomer
Formula: C16H23N3O3S2
SMILES:   S(CCC(C)C)c1[nH]c2c(n1)cc(S(=O)(=O)N1CCOCC1)cc2
InChI:   InChI=1/C16H23N3O3S2/c1-12(2)5-10-23-16-17-14-4-3-13(11-15(14)18-16)24(20,21)19-6-8-22-9-7-19/h3-4,11-12H,5-10H2,1-2H3,(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.8345 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.51 g/mol  logS: -5.19218  SlogP: 2.722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0399557  Sterimol/B1: 2.55826  Sterimol/B2: 3.83928  Sterimol/B3: 4.71159
  Sterimol/B4: 7.06549  Sterimol/L: 18.5163 
 
 Surface and Volume Properties
  Accessible surface: 620.369  Positive charged surface: 418.169  Negative charged surface: 202.199  Volume: 334.5
  Hydrophobic surface: 425.16  Hydrophilic surface: 195.209
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs01643818
ENAMINE-ZINC05867215