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ENAMINE-ZINC05694333

 MMsINC code: MMs01634368
Type: Neutral
Formula: C20H21N3OS2
SMILES:   s1c2cc(NCC(=O)NC3CCCc4c3cccc4)ccc2nc1SC
InChI:   InChI=1/C20H21N3OS2/c1-25-20-23-17-10-9-14(11-18(17)26-20)21-12-19(24)22-16-8-4-6-13-5-2-3-7-15(13)16/h2-3,5,7,9-11,16,21H,4,6,8,12H2,1H3,(H,22,24)/t16-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.9491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.54 g/mol  logS: -6.33092  SlogP: 4.71937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0356973  Sterimol/B1: 2.38137  Sterimol/B2: 4.38564  Sterimol/B3: 4.98595
  Sterimol/B4: 5.44988  Sterimol/L: 20.8577 
 
 Surface and Volume Properties
  Accessible surface: 655.922  Positive charged surface: 378.764  Negative charged surface: 277.158  Volume: 360.375
  Hydrophobic surface: 534.974  Hydrophilic surface: 120.948
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.