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PEAKDALE-ZINC01740731

 MMsINC code: MMs02614875
Type: Neutral
Formula: C19H23NO4S
SMILES:   S(=O)(=O)(C)c1ccc(cc1)C(OC(=O)c1ccccc1)CCN(C)C
InChI:   InChI=1/C19H23NO4S/c1-20(2)14-13-18(24-19(21)16-7-5-4-6-8-16)15-9-11-17(12-10-15)25(3,22)23/h4-12,18H,13-14H2,1-3H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.7457 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.462 g/mol  logS: -3.77486  SlogP: 3.0354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108826  Sterimol/B1: 1.969  Sterimol/B2: 2.9092  Sterimol/B3: 5.49884
  Sterimol/B4: 9.78648  Sterimol/L: 15.6655 
 
 Surface and Volume Properties
  Accessible surface: 640.068  Positive charged surface: 393.549  Negative charged surface: 246.519  Volume: 346.125
  Hydrophobic surface: 549.813  Hydrophilic surface: 90.255
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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


MMs02614876
PEAKDALE-ZINC01740731