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ENAMINE-ZINC06508963

MMsINC code: MMs01665312

Type: Neutral
Formula: C21H17N3O2S
SMILES:   s1c2n(nc(c2cc1C(=O)Nc1ccccc1C(=O)C)C)-c1ccccc1
InChI:   InChI=1/C21H17N3O2S/c1-13-17-12-19(20(26)22-18-11-7-6-10-16(18)14(2)25)27-21(17)24(23-13)15-8-4-3-5-9-15/h3-12H,1-2H3,(H,22,26)

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=123.797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.452 g/mol  logS: -6.55229  SlogP: 4.85032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0255555  Sterimol/B1: 2.09183  Sterimol/B2: 2.56422  Sterimol/B3: 3.7887
  Sterimol/B4: 9.64681  Sterimol/L: 17.7312 
 
 Surface and Volume Properties
  Accessible surface: 628.114  Positive charged surface: 325.277  Negative charged surface: 297.16  Volume: 350.75
  Hydrophobic surface: 556.401  Hydrophilic surface: 71.713
 
 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.