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ENAMINE-ZINC05103150

 MMsINC code: MMs01586214
Type: Neutral
Formula: C23H27N3O2S
SMILES:   S(CC(=O)NC(CCC)C)C1=Nc2c(cccc2)C(=O)N1C(C)c1ccccc1
InChI:   InChI=1/C23H27N3O2S/c1-4-10-16(2)24-21(27)15-29-23-25-20-14-9-8-13-19(20)22(28)26(23)17(3)18-11-6-5-7-12-18/h5-9,11-14,16-17H,4,10,15H2,1-3H3,(H,24,27)/t16-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.4548 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.554 g/mol  logS: -6.77239  SlogP: 5.0246  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119851  Sterimol/B1: 2.805  Sterimol/B2: 5.83526  Sterimol/B3: 6.76935
  Sterimol/B4: 7.15328  Sterimol/L: 17.2167 
 
 Surface and Volume Properties
  Accessible surface: 716.065  Positive charged surface: 441.941  Negative charged surface: 274.123  Volume: 403.625
  Hydrophobic surface: 575.168  Hydrophilic surface: 140.897
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.