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PUBCHEM-ZINC01844848

 MMsINC code: MMs02823427
Type: Neutral
Formula: C20H21NOS2
SMILES:   s1cc(cc1)C(=CCNC(C(O)c1ccccc1)C)c1ccsc1
InChI:   InChI=1/C20H21NOS2/c1-15(20(22)16-5-3-2-4-6-16)21-10-7-19(17-8-11-23-13-17)18-9-12-24-14-18/h2-9,11-15,20-22H,10H2,1H3/t15-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.7038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.526 g/mol  logS: -4.60876  SlogP: 4.86579  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138718  Sterimol/B1: 2.64003  Sterimol/B2: 3.05589  Sterimol/B3: 4.91294
  Sterimol/B4: 8.31725  Sterimol/L: 14.8584 
 
 Surface and Volume Properties
  Accessible surface: 618.721  Positive charged surface: 301.676  Negative charged surface: 317.045  Volume: 348.875
  Hydrophobic surface: 553.535  Hydrophilic surface: 65.186
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02823428
PUBCHEM-ZINC01844848