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ASINEX-ZINC02055699

 MMsINC code: MMs00261434
Type: Neutral
Formula: C24H23N2S+
SMILES:   S(C)c1ccc(cc1)-c1[nH+]c(c([nH]1)-c1ccc(cc1)C)-c1ccc(cc1)C
InChI:   InChI=1/C24H22N2S/c1-16-4-8-18(9-5-16)22-23(19-10-6-17(2)7-11-19)26-24(25-22)20-12-14-21(27-3)15-13-20/h4-15H,1-3H3,(H,25,26)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.6112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.528 g/mol  logS: -9.40997  SlogP: 6.16854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0418346  Sterimol/B1: 2.52994  Sterimol/B2: 2.94399  Sterimol/B3: 3.65586
  Sterimol/B4: 11.0457  Sterimol/L: 18.3001 
 
 Surface and Volume Properties
  Accessible surface: 686.391  Positive charged surface: 408.07  Negative charged surface: 278.321  Volume: 382
  Hydrophobic surface: 602.664  Hydrophilic surface: 83.727
 
 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


MMs00261435
ASINEX-ZINC02055699