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PUBCHEM-ZINC04732023

 MMsINC code: MMs03163827
Type: Neutral
Formula: C21H28N2O3S2
SMILES:   s1c2c(cc1)C(N(CC2)C(=O)CN(S(=O)(=O)CC)CC(C)C)c1ccccc1
InChI:   InChI=1/C21H28N2O3S2/c1-4-28(25,26)22(14-16(2)3)15-20(24)23-12-10-19-18(11-13-27-19)21(23)17-8-6-5-7-9-17/h5-9,11,13,16,21H,4,10,12,14-15H2,1-3H3/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.942 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.598 g/mol  logS: -4.12546  SlogP: 3.62537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.214997  Sterimol/B1: 2.45088  Sterimol/B2: 2.50352  Sterimol/B3: 7.03132
  Sterimol/B4: 8.74566  Sterimol/L: 15.6705 
 
 Surface and Volume Properties
  Accessible surface: 632.799  Positive charged surface: 396.081  Negative charged surface: 236.718  Volume: 396.375
  Hydrophobic surface: 528.833  Hydrophilic surface: 103.966
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.