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COMGENEX-ZINC04920830

 MMsINC code: MMs01169074
Type: Neutral
Formula: C18H25NO3S
SMILES:   S1CC(N(C(=O)C(C)C)C1c1ccccc1)C(OCCCC)=O
InChI:   InChI=1/C18H25NO3S/c1-4-5-11-22-18(21)15-12-23-17(14-9-7-6-8-10-14)19(15)16(20)13(2)3/h6-10,13,15,17H,4-5,11-12H2,1-3H3/t15-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.5851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.468 g/mol  logS: -4.30974  SlogP: 3.724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108202  Sterimol/B1: 3.50386  Sterimol/B2: 4.55234  Sterimol/B3: 5.40533
  Sterimol/B4: 5.50485  Sterimol/L: 17.7571 
 
 Surface and Volume Properties
  Accessible surface: 598.803  Positive charged surface: 400.047  Negative charged surface: 198.756  Volume: 333
  Hydrophobic surface: 468.362  Hydrophilic surface: 130.441
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.