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CHEMDIV-ZINC02939001

 MMsINC code: MMs00894351
Type: Neutral
Formula: C21H28N2O3S
SMILES:   S(=O)(=O)(NC(C(CC)C)C(=O)NCCc1ccccc1)c1ccc(cc1)C
InChI:   InChI=1/C21H28N2O3S/c1-4-17(3)20(21(24)22-15-14-18-8-6-5-7-9-18)23-27(25,26)19-12-10-16(2)11-13-19/h5-13,17,20,23H,4,14-15H2,1-3H3,(H,22,24)/t17-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.6527 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.532 g/mol  logS: -4.94469  SlogP: 3.04689  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0742587  Sterimol/B1: 2.4827  Sterimol/B2: 3.64373  Sterimol/B3: 5.08942
  Sterimol/B4: 7.58023  Sterimol/L: 19.0895 
 
 Surface and Volume Properties
  Accessible surface: 657.465  Positive charged surface: 385.423  Negative charged surface: 272.042  Volume: 379.375
  Hydrophobic surface: 532.646  Hydrophilic surface: 124.819
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.