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ENAMINE-ZINC02663874

 MMsINC code: MMs01284002
Type: Neutral
Formula: C21H19N3O2S
SMILES:   s1cc(nc1-c1ccccc1)CN1C(=O)C(NC1=O)(CC)c1ccccc1
InChI:   InChI=1/C21H19N3O2S/c1-2-21(16-11-7-4-8-12-16)19(25)24(20(26)23-21)13-17-14-27-18(22-17)15-9-5-3-6-10-15/h3-12,14H,2,13H2,1H3,(H,23,26)/t21-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.468 g/mol  logS: -5.80748  SlogP: 4.7453  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157559  Sterimol/B1: 2.87744  Sterimol/B2: 4.06096  Sterimol/B3: 5.7342
  Sterimol/B4: 7.56724  Sterimol/L: 15.3633 
 
 Surface and Volume Properties
  Accessible surface: 608.319  Positive charged surface: 325.855  Negative charged surface: 282.464  Volume: 353
  Hydrophobic surface: 504.604  Hydrophilic surface: 103.715
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.