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FDA-ZINC03831544

 MMsINC code: MMs01727442
Type: Neutral
Formula: C17H22NOS2+
SMILES:   s1cccc1C(c1sccc1)=C1CC(OC)C[N+](C1)(C)C
InChI:   InChI=1/C17H22NOS2/c1-18(2)11-13(10-14(12-18)19-3)17(15-6-4-8-20-15)16-7-5-9-21-16/h4-9,14H,10-12H2,1-3H3/q+1/t14-/m0/s1

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Drug Similarity  
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Potential Energy
Epot(MMFF94)=98.6196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.501 g/mol  logS: -3.20559  SlogP: 3.92389  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171637  Sterimol/B1: 2.10568  Sterimol/B2: 3.73322  Sterimol/B3: 4.92349
  Sterimol/B4: 8.03289  Sterimol/L: 11.6921 
 
 Surface and Volume Properties
  Accessible surface: 539.825  Positive charged surface: 362.653  Negative charged surface: 177.172  Volume: 312.75
  Hydrophobic surface: 491.706  Hydrophilic surface: 48.119
 
 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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Ions/Tautomers related molecules: no related molecules available.