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FDA-ZINC03831042

 MMsINC code: MMs01726936
Type: Ionized
Formula: C21H27N2OS2+
SMILES:   S1c2c(N(c3c1cccc3)CCC1[NH+](CCCC1)C)cc(S(=O)C)cc2
InChI:   InChI=1/C21H26N2OS2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(26(2)24)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3/p+1/t16-,26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.6217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.592 g/mol  logS: -4.85979  SlogP: 3.484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126039  Sterimol/B1: 2.22777  Sterimol/B2: 5.86287  Sterimol/B3: 6.8686
  Sterimol/B4: 7.30031  Sterimol/L: 14.7009 
 
 Surface and Volume Properties
  Accessible surface: 625.607  Positive charged surface: 435.367  Negative charged surface: 190.241  Volume: 379.25
  Hydrophobic surface: 509.049  Hydrophilic surface: 116.558
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs01726935
FDA-ZINC03831042