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COMGENEX-ZINC06872147

 MMsINC code: MMs01219160
Type: Neutral
Formula: C18H26N2O3S
SMILES:   S1CC(=O)N(C(CC(C)C)C(=O)NCC)C1c1ccc(OC)cc1
InChI:   InChI=1/C18H26N2O3S/c1-5-19-17(22)15(10-12(2)3)20-16(21)11-24-18(20)13-6-8-14(23-4)9-7-13/h6-9,12,15,18H,5,10-11H2,1-4H3,(H,19,22)/t15-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.0091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.483 g/mol  logS: -4.55605  SlogP: 2.9155  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.313072  Sterimol/B1: 2.33387  Sterimol/B2: 4.28724  Sterimol/B3: 5.8448
  Sterimol/B4: 10.0847  Sterimol/L: 14.4849 
 
 Surface and Volume Properties
  Accessible surface: 599.244  Positive charged surface: 412.52  Negative charged surface: 186.724  Volume: 343.25
  Hydrophobic surface: 447.85  Hydrophilic surface: 151.394
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.