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ENAMINE-ZINC05414410

 MMsINC code: MMs01610348
Type: Neutral
Formula: C21H23N3O3S
SMILES:   S(=O)(=O)(N1CCCCCC1)c1cc(\N=C\2/c3c(NC/2=O)cccc3)ccc1C
InChI:   InChI=1/C21H23N3O3S/c1-15-10-11-16(22-20-17-8-4-5-9-18(17)23-21(20)25)14-19(15)28(26,27)24-12-6-2-3-7-13-24/h4-5,8-11,14H,2-3,6-7,12-13H2,1H3,(H,22,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.54 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.499 g/mol  logS: -4.9893  SlogP: 3.63262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112653  Sterimol/B1: 2.14263  Sterimol/B2: 4.08516  Sterimol/B3: 4.46289
  Sterimol/B4: 8.76463  Sterimol/L: 16.4441 
 
 Surface and Volume Properties
  Accessible surface: 620.516  Positive charged surface: 386.779  Negative charged surface: 233.737  Volume: 362.625
  Hydrophobic surface: 481.703  Hydrophilic surface: 138.813
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Ions/Tautomers related molecules: no related molecules available.