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ENAMINE-ZINC06087630

 MMsINC code: MMs01655864
Type: Neutral
Formula: C24H27N3O2S
SMILES:   s1c2CCCCc2c2c1N=CN(CC(=O)N1CCC(CC1)Cc1ccccc1)C2=O
InChI:   InChI=1/C24H27N3O2S/c28-21(26-12-10-18(11-13-26)14-17-6-2-1-3-7-17)15-27-16-25-23-22(24(27)29)19-8-4-5-9-20(19)30-23/h1-3,6-7,16,18H,4-5,8-15H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.0985 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.565 g/mol  logS: -5.87367  SlogP: 4.22371  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0581551  Sterimol/B1: 2.34338  Sterimol/B2: 4.19719  Sterimol/B3: 4.55987
  Sterimol/B4: 6.43016  Sterimol/L: 20.7892 
 
 Surface and Volume Properties
  Accessible surface: 698.683  Positive charged surface: 471.278  Negative charged surface: 227.405  Volume: 404.25
  Hydrophobic surface: 609.303  Hydrophilic surface: 89.38
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.