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ENAMINE-ZINC03170998

 MMsINC code: MMs01294205
Type: Neutral
Formula: C20H31N3O4S
SMILES:   S(=O)(=O)(N1CC(OC(C1)C)C)c1ccc(cc1)C(=O)N(C)C1CCN(CC1)C
InChI:   InChI=1/C20H31N3O4S/c1-15-13-23(14-16(2)27-15)28(25,26)19-7-5-17(6-8-19)20(24)22(4)18-9-11-21(3)12-10-18/h5-8,15-16,18H,9-14H2,1-4H3/t15-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.551 g/mol  logS: -2.73475  SlogP: 1.6507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0772785  Sterimol/B1: 2.34302  Sterimol/B2: 4.32634  Sterimol/B3: 4.88531
  Sterimol/B4: 6.74647  Sterimol/L: 19.1346 
 
 Surface and Volume Properties
  Accessible surface: 653.786  Positive charged surface: 483.699  Negative charged surface: 170.087  Volume: 389.625
  Hydrophobic surface: 515.444  Hydrophilic surface: 138.342
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01294206
ENAMINE-ZINC03170998