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ENAMINE-ZINC05833027

 MMsINC code: MMs01642045
Type: Neutral
Formula: C24H24N2O3S
SMILES:   s1cccc1\C=C\1/CCc2c/1nc1c(cccc1)c2C(OCC(=O)NCCCC)=O
InChI:   InChI=1/C24H24N2O3S/c1-2-3-12-25-21(27)15-29-24(28)22-18-8-4-5-9-20(18)26-23-16(10-11-19(22)23)14-17-7-6-13-30-17/h4-9,13-14H,2-3,10-12,15H2,1H3,(H,25,27)/b16-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.4543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.533 g/mol  logS: -5.85417  SlogP: 4.85617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0309578  Sterimol/B1: 2.88689  Sterimol/B2: 4.57724  Sterimol/B3: 5.11593
  Sterimol/B4: 9.33012  Sterimol/L: 22.0463 
 
 Surface and Volume Properties
  Accessible surface: 737.608  Positive charged surface: 442.12  Negative charged surface: 290.319  Volume: 404.5
  Hydrophobic surface: 609.283  Hydrophilic surface: 128.325
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.