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IBS-ZINC02345929

 MMsINC code: MMs01838774
Type: Neutral
Formula: C22H21N2S+
SMILES:   s1cccc1-c1[nH+]c([nH]c1-c1ccccc1)-c1ccc(cc1)C(C)C
InChI:   InChI=1/C22H20N2S/c1-15(2)16-10-12-18(13-11-16)22-23-20(17-7-4-3-5-8-17)21(24-22)19-9-6-14-25-19/h3-15H,1-2H3,(H,23,24)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.5467 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.49 g/mol  logS: -8.56764  SlogP: 6.0147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.046324  Sterimol/B1: 2.37165  Sterimol/B2: 4.76743  Sterimol/B3: 5.86244
  Sterimol/B4: 6.14342  Sterimol/L: 16.6732 
 
 Surface and Volume Properties
  Accessible surface: 630.36  Positive charged surface: 378.909  Negative charged surface: 251.45  Volume: 353.125
  Hydrophobic surface: 549.804  Hydrophilic surface: 80.556
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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


MMs01838775
IBS-ZINC02345929