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ENAMINE-ZINC03422503

 MMsINC code: MMs01432700
Type: Neutral
Formula: C20H23N3O2S
SMILES:   S(=O)(=O)(N)c1ccc(cc1)CCNc1nc2c(cc(cc2C)C)c(c1)C
InChI:   InChI=1/C20H23N3O2S/c1-13-10-15(3)20-18(11-13)14(2)12-19(23-20)22-9-8-16-4-6-17(7-5-16)26(21,24)25/h4-7,10-12H,8-9H2,1-3H3,(H,22,23)(H2,21,24,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.7869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.489 g/mol  logS: -5.24543  SlogP: 3.46203  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0278804  Sterimol/B1: 3.54006  Sterimol/B2: 3.61631  Sterimol/B3: 3.62502
  Sterimol/B4: 6.25786  Sterimol/L: 20.533 
 
 Surface and Volume Properties
  Accessible surface: 658.258  Positive charged surface: 392.299  Negative charged surface: 260.649  Volume: 351.5
  Hydrophobic surface: 482.258  Hydrophilic surface: 176
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs01432701
ENAMINE-ZINC03422503