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ENAMINE-ZINC05264061

MMsINC code: MMs01605029

Type: Neutral
Formula: C20H22N4O3S
SMILES:   S(=O)(=O)(N1CCN(CC1)C(=O)c1n[nH]c2c1cccc2)c1ccc(cc1C)C
InChI:   InChI=1/C20H22N4O3S/c1-14-7-8-18(15(2)13-14)28(26,27)24-11-9-23(10-12-24)20(25)19-16-5-3-4-6-17(16)21-22-19/h3-8,13H,9-12H2,1-2H3,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=135.044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.487 g/mol  logS: -4.35179  SlogP: 2.32644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0996921  Sterimol/B1: 2.51452  Sterimol/B2: 2.57084  Sterimol/B3: 6.31365
  Sterimol/B4: 6.56193  Sterimol/L: 18.9606 
 
 Surface and Volume Properties
  Accessible surface: 630.559  Positive charged surface: 376.036  Negative charged surface: 248.038  Volume: 359.875
  Hydrophobic surface: 502.943  Hydrophilic surface: 127.616
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.