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PEAKDALE-ZINC01501503

 MMsINC code: MMs02612300
Type: Neutral
Formula: C18H21NO3S
SMILES:   s1cc(cc1C(=O)N1CC(OC(C1)C)C)-c1ccc(OC)cc1
InChI:   InChI=1/C18H21NO3S/c1-12-9-19(10-13(2)22-12)18(20)17-8-15(11-23-17)14-4-6-16(21-3)7-5-14/h4-8,11-13H,9-10H2,1-3H3/t12-,13+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.436 g/mol  logS: -4.65435  SlogP: 3.6731  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0387628  Sterimol/B1: 2.54415  Sterimol/B2: 3.3236  Sterimol/B3: 3.76388
  Sterimol/B4: 6.40505  Sterimol/L: 18.5092 
 
 Surface and Volume Properties
  Accessible surface: 583.175  Positive charged surface: 371.412  Negative charged surface: 211.763  Volume: 318
  Hydrophobic surface: 487.402  Hydrophilic surface: 95.773
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.