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ENAMINE-ZINC02725791

 MMsINC code: MMs01286436
Type: Neutral
Formula: C21H19N3O2S
SMILES:   s1cc(nc1-c1ccccc1)CN1C(=O)C(NC1=O)(C)c1ccc(cc1)C
InChI:   InChI=1/C21H19N3O2S/c1-14-8-10-16(11-9-14)21(2)19(25)24(20(26)23-21)12-17-13-27-18(22-17)15-6-4-3-5-7-15/h3-11,13H,12H2,1-2H3,(H,23,26)/t21-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.4915 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.468 g/mol  logS: -6.07963  SlogP: 4.66362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0694953  Sterimol/B1: 3.2533  Sterimol/B2: 3.53419  Sterimol/B3: 5.09428
  Sterimol/B4: 6.98922  Sterimol/L: 18.5894 
 
 Surface and Volume Properties
  Accessible surface: 634.603  Positive charged surface: 340  Negative charged surface: 294.603  Volume: 353.125
  Hydrophobic surface: 525.82  Hydrophilic surface: 108.783
 
 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.