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ENAMINE-ZINC05827835

 MMsINC code: MMs01641752
Type: Neutral
Formula: C24H27N3OS
SMILES:   s1c2c(CCCC2)c(-c2[nH]c3c(n2)cccc3)c1NC(=O)CC1C2CC(C1)CC2
InChI:   InChI=1/C24H27N3OS/c28-21(13-16-12-14-9-10-15(16)11-14)27-24-22(17-5-1-4-8-20(17)29-24)23-25-18-6-2-3-7-19(18)26-23/h2-3,6-7,14-16H,1,4-5,8-13H2,(H,25,26)(H,27,28)/t14-,15+,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.9867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.566 g/mol  logS: -8.84252  SlogP: 5.93494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0326142  Sterimol/B1: 2.97407  Sterimol/B2: 3.57102  Sterimol/B3: 3.5864
  Sterimol/B4: 11.3502  Sterimol/L: 16.8791 
 
 Surface and Volume Properties
  Accessible surface: 685.075  Positive charged surface: 468.715  Negative charged surface: 216.36  Volume: 393.875
  Hydrophobic surface: 644.482  Hydrophilic surface: 40.593
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.