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PUBCHEM-ZINC00702103

 MMsINC code: MMs02731090
Type: Neutral
Formula: C21H26N2OS2
SMILES:   S1c2cc(OC)ccc2CC(N2CCN(CC2)C)c2cc(SC)ccc12
InChI:   InChI=1/C21H26N2OS2/c1-22-8-10-23(11-9-22)19-12-15-4-5-16(24-2)13-21(15)26-20-7-6-17(25-3)14-18(19)20/h4-7,13-14,19H,8-12H2,1-3H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.344 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.584 g/mol  logS: -5.40397  SlogP: 4.50837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0955319  Sterimol/B1: 2.42123  Sterimol/B2: 3.92244  Sterimol/B3: 4.03779
  Sterimol/B4: 11.1428  Sterimol/L: 16.3525 
 
 Surface and Volume Properties
  Accessible surface: 633.825  Positive charged surface: 442.002  Negative charged surface: 191.824  Volume: 372
  Hydrophobic surface: 548.814  Hydrophilic surface: 85.011
 
 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


MMs02731091
PUBCHEM-ZINC00702103