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PUBCHEM-ZINC00702103

 MMsINC code: MMs02731091
Type: Ionized
Formula: C21H27N2OS2+
SMILES:   S1c2cc(OC)ccc2CC([NH+]2CCN(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/p+1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.95 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.592 g/mol  logS: -5.37958  SlogP: 3.09127  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0994936  Sterimol/B1: 2.408  Sterimol/B2: 4.08006  Sterimol/B3: 4.47595
  Sterimol/B4: 10.2764  Sterimol/L: 17.2353 
 
 Surface and Volume Properties
  Accessible surface: 647.575  Positive charged surface: 463.187  Negative charged surface: 184.388  Volume: 383.75
  Hydrophobic surface: 554.863  Hydrophilic surface: 92.712
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02731090
PUBCHEM-ZINC00702103