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ENAMINE-ZINC03359928

 MMsINC code: MMs01395275
Type: Ionized
Formula: C16H22N3OS2+
SMILES:   s1cccc1C([NH+](C)C)CNC(=S)Nc1cc(OC)ccc1
InChI:   InChI=1/C16H21N3OS2/c1-19(2)14(15-8-5-9-22-15)11-17-16(21)18-12-6-4-7-13(10-12)20-3/h4-10,14H,11H2,1-3H3,(H2,17,18,21)/p+1/t14-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.9055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.504 g/mol  logS: -4.14328  SlogP: 2.0244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0691023  Sterimol/B1: 2.32798  Sterimol/B2: 3.79414  Sterimol/B3: 4.45998
  Sterimol/B4: 5.88509  Sterimol/L: 18.3905 
 
 Surface and Volume Properties
  Accessible surface: 595.851  Positive charged surface: 402.61  Negative charged surface: 193.241  Volume: 332.625
  Hydrophobic surface: 479.808  Hydrophilic surface: 116.043
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs01395274
ENAMINE-ZINC03359928