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CHEMDIV-ZINC04192553

 MMsINC code: MMs00931789
Type: Neutral
Formula: C24H24N2OS2
SMILES:   s1cccc1C(=O)NCCn1cc(SCc2cc(ccc2C)C)c2c1cccc2
InChI:   InChI=1/C24H24N2OS2/c1-17-9-10-18(2)19(14-17)16-29-23-15-26(21-7-4-3-6-20(21)23)12-11-25-24(27)22-8-5-13-28-22/h3-10,13-15H,11-12,16H2,1-2H3,(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.7337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.601 g/mol  logS: -7.05307  SlogP: 6.57474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0800896  Sterimol/B1: 2.3359  Sterimol/B2: 2.56365  Sterimol/B3: 7.167
  Sterimol/B4: 10.0239  Sterimol/L: 20.2249 
 
 Surface and Volume Properties
  Accessible surface: 743.025  Positive charged surface: 394.763  Negative charged surface: 342.521  Volume: 410.75
  Hydrophobic surface: 660.668  Hydrophilic surface: 82.357
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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.