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ENAMINE-ZINC03317882

 MMsINC code: MMs01368199
Type: Neutral
Formula: C20H23N3O2S
SMILES:   s1cc(nc1-c1ccccc1)CN1C(=O)C2(NC1=O)CCC(CC2)CC
InChI:   InChI=1/C20H23N3O2S/c1-2-14-8-10-20(11-9-14)18(24)23(19(25)22-20)12-16-13-26-17(21-16)15-6-4-3-5-7-15/h3-7,13-14H,2,8-12H2,1H3,(H,22,25)/t14-,20+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.9319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.489 g/mol  logS: -6.01218  SlogP: 4.4673  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.08298  Sterimol/B1: 2.35449  Sterimol/B2: 3.26517  Sterimol/B3: 4.61975
  Sterimol/B4: 8.09956  Sterimol/L: 16.7369 
 
 Surface and Volume Properties
  Accessible surface: 614.897  Positive charged surface: 370.381  Negative charged surface: 244.515  Volume: 353.875
  Hydrophobic surface: 500.758  Hydrophilic surface: 114.139
 
 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.