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ENAMINE-ZINC06585821

 MMsINC code: MMs01678164
Type: Neutral
Formula: C16H21NO3S
SMILES:   S1CC(=O)N(CCC(C)C)C1c1ccc(cc1)C(OC)=O
InChI:   InChI=1/C16H21NO3S/c1-11(2)8-9-17-14(18)10-21-15(17)12-4-6-13(7-5-12)16(19)20-3/h4-7,11,15H,8-10H2,1-3H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.7831 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.414 g/mol  logS: -4.38762  SlogP: 3.1888  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138515  Sterimol/B1: 2.56178  Sterimol/B2: 2.93525  Sterimol/B3: 4.7988
  Sterimol/B4: 8.68696  Sterimol/L: 14.7345 
 
 Surface and Volume Properties
  Accessible surface: 568.82  Positive charged surface: 379.799  Negative charged surface: 189.021  Volume: 299.25
  Hydrophobic surface: 412.609  Hydrophilic surface: 156.211
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.