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ENAMINE-ZINC02626355

 MMsINC code: MMs01259052
Type: Neutral
Formula: C20H21N3O2S
SMILES:   S(C(C)c1nc(O)c2c(n1)cccc2)CC(=O)Nc1ccc(cc1)CC
InChI:   InChI=1/C20H21N3O2S/c1-3-14-8-10-15(11-9-14)21-18(24)12-26-13(2)19-22-17-7-5-4-6-16(17)20(25)23-19/h4-11,13H,3,12H2,1-2H3,(H,21,24)(H,22,23,25)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.3477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.473 g/mol  logS: -6.19377  SlogP: 4.42617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0322904  Sterimol/B1: 3.59857  Sterimol/B2: 3.79099  Sterimol/B3: 3.90576
  Sterimol/B4: 4.88153  Sterimol/L: 21.6279 
 
 Surface and Volume Properties
  Accessible surface: 664.983  Positive charged surface: 404.893  Negative charged surface: 255.218  Volume: 351.875
  Hydrophobic surface: 466.648  Hydrophilic surface: 198.335
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.