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COMGENEX-ZINC04519031

 MMsINC code: MMs01144562
Type: Neutral
Formula: C18H25NO3S
SMILES:   S1CC(N(C(=O)CCC)C1c1ccccc1)C(OCCCC)=O
InChI:   InChI=1/C18H25NO3S/c1-3-5-12-22-18(21)15-13-23-17(14-10-7-6-8-11-14)19(15)16(20)9-4-2/h6-8,10-11,15,17H,3-5,9,12-13H2,1-2H3/t15-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.9377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.468 g/mol  logS: -4.62319  SlogP: 3.8681  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.1755  Sterimol/B1: 3.15866  Sterimol/B2: 4.49473  Sterimol/B3: 6.11918
  Sterimol/B4: 6.45532  Sterimol/L: 16.2894 
 
 Surface and Volume Properties
  Accessible surface: 611  Positive charged surface: 423.116  Negative charged surface: 187.885  Volume: 331.75
  Hydrophobic surface: 492.038  Hydrophilic surface: 118.962
 
 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.