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CHEMBRIDGE-ZINC03877510

 MMsINC code: MMs00755609
Type: Neutral
Formula: C20H21N2S+
SMILES:   s1c2c([n+](CC)c1\C=C\C=C\N(C)c1ccccc1)cccc2
InChI:   InChI=1/C20H21N2S/c1-3-22-18-13-7-8-14-19(18)23-20(22)15-9-10-16-21(2)17-11-5-4-6-12-17/h4-16H,3H2,1-2H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.468 g/mol  logS: -4.57234  SlogP: 5.1384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0109153  Sterimol/B1: 2.04682  Sterimol/B2: 2.56407  Sterimol/B3: 3.4286
  Sterimol/B4: 7.74311  Sterimol/L: 19.1603 
 
 Surface and Volume Properties
  Accessible surface: 598.072  Positive charged surface: 342.568  Negative charged surface: 255.503  Volume: 332.75
  Hydrophobic surface: 556.95  Hydrophilic surface: 41.122
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.