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IFLAB-ZINC02965902

 MMsINC code: MMs02003837
Type: Neutral
Formula: C18H21N2O3S2+
SMILES:   s1cccc1C1(O)N2CCCSC2=[N+](C1)c1cc(OC)ccc1OC
InChI:   InChI=1/C18H21N2O3S2/c1-22-13-6-7-15(23-2)14(11-13)19-12-18(21,16-5-3-9-24-16)20-8-4-10-25-17(19)20/h3,5-7,9,11,21H,4,8,10,12H2,1-2H3/q+1/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=83.2083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.509 g/mol  logS: -4.52141  SlogP: 3.3746  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192274  Sterimol/B1: 3.52278  Sterimol/B2: 4.66418  Sterimol/B3: 5.00988
  Sterimol/B4: 5.95769  Sterimol/L: 14.8393 
 
 Surface and Volume Properties
  Accessible surface: 590.431  Positive charged surface: 426.095  Negative charged surface: 164.336  Volume: 342.375
  Hydrophobic surface: 507.162  Hydrophilic surface: 83.269
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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: no related molecules available.