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CHEMDIV-ZINC05057980

 MMsINC code: MMs00985199
Type: Neutral
Formula: C22H24N2O3S
SMILES:   S(=O)(Cc1nc(oc1C)-c1cc(ccc1)C)CC(=O)NCCc1ccccc1
InChI:   InChI=1/C22H24N2O3S/c1-16-7-6-10-19(13-16)22-24-20(17(2)27-22)14-28(26)15-21(25)23-12-11-18-8-4-3-5-9-18/h3-10,13H,11-12,14-15H2,1-2H3,(H,23,25)/t28-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.511 g/mol  logS: -6.06145  SlogP: 3.83241  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0345041  Sterimol/B1: 2.3315  Sterimol/B2: 4.29716  Sterimol/B3: 5.34075
  Sterimol/B4: 6.27582  Sterimol/L: 23.2603 
 
 Surface and Volume Properties
  Accessible surface: 734.008  Positive charged surface: 457.194  Negative charged surface: 276.814  Volume: 384.375
  Hydrophobic surface: 633.973  Hydrophilic surface: 100.035
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.