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FDA-ZINC01530697

 MMsINC code: MMs01725521
Type: Neutral
Formula: C21H27N2S2+
SMILES:   S1c2c(N(c3c1cccc3)CCC1[NH+](CCCC1)C)cc(SC)cc2
InChI:   InChI=1/C21H26N2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3/p+1/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.6589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.593 g/mol  logS: -5.59102  SlogP: 4.4685  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112893  Sterimol/B1: 2.24032  Sterimol/B2: 5.78652  Sterimol/B3: 5.92728
  Sterimol/B4: 9.33045  Sterimol/L: 14.7249 
 
 Surface and Volume Properties
  Accessible surface: 631.135  Positive charged surface: 415.79  Negative charged surface: 215.345  Volume: 377.875
  Hydrophobic surface: 519.381  Hydrophilic surface: 111.754
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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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Ions/Tautomers related molecules


MMs01725522
FDA-ZINC01530697