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ENAMINE-ZINC06873726

 MMsINC code: MMs01707902
Type: Neutral
Formula: C20H31N3O3S
SMILES:   S(CCC(NC(=O)c1cc(ccc1)C)C(=O)N(CC(=O)NC(C)C)CC)C
InChI:   InChI=1/C20H31N3O3S/c1-6-23(13-18(24)21-14(2)3)20(26)17(10-11-27-5)22-19(25)16-9-7-8-15(4)12-16/h7-9,12,14,17H,6,10-11,13H2,1-5H3,(H,21,24)(H,22,25)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.6138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.552 g/mol  logS: -4.41936  SlogP: 2.21962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0738637  Sterimol/B1: 2.45423  Sterimol/B2: 3.27631  Sterimol/B3: 4.33302
  Sterimol/B4: 11.6717  Sterimol/L: 17.5771 
 
 Surface and Volume Properties
  Accessible surface: 689.586  Positive charged surface: 446.882  Negative charged surface: 242.704  Volume: 397.25
  Hydrophobic surface: 525.593  Hydrophilic surface: 163.993
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.