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CHEMSTAR-ZINC02385080

 MMsINC code: MMs01081191
Type: Neutral
Formula: C22H23N2OS+
SMILES:   S\1c2c(N(CC)/C/1=C/c1[n+](c3c(cc(cc3)C)cc1)CC)cc(O)cc2
InChI:   InChI=1/C22H22N2OS/c1-4-23-17(8-7-16-12-15(3)6-10-19(16)23)13-22-24(5-2)20-14-18(25)9-11-21(20)26-22/h6-14H,4-5H2,1-3H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.505 g/mol  logS: -5.65952  SlogP: 5.35822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0972966  Sterimol/B1: 2.13349  Sterimol/B2: 2.8236  Sterimol/B3: 6.41712
  Sterimol/B4: 6.64614  Sterimol/L: 18.3516 
 
 Surface and Volume Properties
  Accessible surface: 614.337  Positive charged surface: 383.478  Negative charged surface: 225.959  Volume: 361.5
  Hydrophobic surface: 471.701  Hydrophilic surface: 142.636
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.