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ENAMINE-ZINC03486851

MMsINC code: MMs01468878

Type: Neutral
Formula: C21H20N2O3S
SMILES:   S(=O)(=O)(NCCC(=O)Nc1ccc(cc1)-c1ccccc1)c1ccccc1
InChI:   InChI=1/C21H20N2O3S/c24-21(15-16-22-27(25,26)20-9-5-2-6-10-20)23-19-13-11-18(12-14-19)17-7-3-1-4-8-17/h1-14,22H,15-16H2,(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=68.2439 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.468 g/mol  logS: -5.52759  SlogP: 3.6607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0449321  Sterimol/B1: 3.64084  Sterimol/B2: 3.82945  Sterimol/B3: 4.40432
  Sterimol/B4: 5.93986  Sterimol/L: 19.9028 
 
 Surface and Volume Properties
  Accessible surface: 654.361  Positive charged surface: 338.705  Negative charged surface: 305.398  Volume: 357.25
  Hydrophobic surface: 530.121  Hydrophilic surface: 124.24
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.