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ENAMINE-ZINC05017476

 MMsINC code: MMs01575229
Type: Neutral
Formula: C24H21N3O2S
SMILES:   s1c2N=CN(CC(=O)N3CCc4c(C3)cccc4)C(=O)c2c(-c2ccccc2)c1C
InChI:   InChI=1/C24H21N3O2S/c1-16-21(18-8-3-2-4-9-18)22-23(30-16)25-15-27(24(22)29)14-20(28)26-12-11-17-7-5-6-10-19(17)13-26/h2-10,15H,11-14H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.1635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.517 g/mol  logS: -6.70487  SlogP: 4.69039  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0922049  Sterimol/B1: 3.76873  Sterimol/B2: 4.6039  Sterimol/B3: 5.1182
  Sterimol/B4: 6.77857  Sterimol/L: 17.1342 
 
 Surface and Volume Properties
  Accessible surface: 675.93  Positive charged surface: 401.453  Negative charged surface: 274.477  Volume: 391.375
  Hydrophobic surface: 589.628  Hydrophilic surface: 86.302
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.