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ENAMINE-ZINC03452264

 MMsINC code: MMs01451501
Type: Neutral
Formula: C20H21N3O2S
SMILES:   s1c2c(nc1CCC(=O)NCC(=O)Nc1c(cccc1C)C)cccc2
InChI:   InChI=1/C20H21N3O2S/c1-13-6-5-7-14(2)20(13)23-18(25)12-21-17(24)10-11-19-22-15-8-3-4-9-16(15)26-19/h3-9H,10-12H2,1-2H3,(H,21,24)(H,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.0909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.473 g/mol  logS: -4.3087  SlogP: 3.60061  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0476733  Sterimol/B1: 2.39895  Sterimol/B2: 2.8592  Sterimol/B3: 4.97978
  Sterimol/B4: 6.37532  Sterimol/L: 20.586 
 
 Surface and Volume Properties
  Accessible surface: 655.269  Positive charged surface: 396.54  Negative charged surface: 258.729  Volume: 352.625
  Hydrophobic surface: 556.177  Hydrophilic surface: 99.092
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.