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ENAMINE-ZINC06087632

 MMsINC code: MMs01655866
Type: Neutral
Formula: C21H21N3O2S
SMILES:   s1c2CCCCc2c2c1N=CN(CC(=O)N1CCc3c(C1)cccc3)C2=O
InChI:   InChI=1/C21H21N3O2S/c25-18(23-10-9-14-5-1-2-6-15(14)11-23)12-24-13-22-20-19(21(24)26)16-7-3-4-8-17(16)27-20/h1-2,5-6,13H,3-4,7-12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.1229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.484 g/mol  logS: -5.05391  SlogP: 3.59371  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0767069  Sterimol/B1: 2.60301  Sterimol/B2: 3.62441  Sterimol/B3: 4.72508
  Sterimol/B4: 7.50249  Sterimol/L: 17.3062 
 
 Surface and Volume Properties
  Accessible surface: 625.769  Positive charged surface: 409.978  Negative charged surface: 215.791  Volume: 352.875
  Hydrophobic surface: 534.321  Hydrophilic surface: 91.448
 
 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.