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AURORAFEINCHEMIE-ZINC03399658

 MMsINC code: MMs00456190
Type: Neutral
Formula: C18H21N3O4S
SMILES:   S(=O)(=O)(N)c1ccc(cc1)C(NC(=O)C(NC(=O)c1ccccc1)C)C
InChI:   InChI=1/C18H21N3O4S/c1-12(14-8-10-16(11-9-14)26(19,24)25)20-17(22)13(2)21-18(23)15-6-4-3-5-7-15/h3-13H,1-2H3,(H,20,22)(H,21,23)(H2,19,24,25)/t12-,13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.8315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.449 g/mol  logS: -4.35251  SlogP: 1.4252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0408936  Sterimol/B1: 2.24591  Sterimol/B2: 2.30252  Sterimol/B3: 5.70871
  Sterimol/B4: 6.07216  Sterimol/L: 20.6618 
 
 Surface and Volume Properties
  Accessible surface: 646.461  Positive charged surface: 347.777  Negative charged surface: 298.684  Volume: 343
  Hydrophobic surface: 412.173  Hydrophilic surface: 234.288
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00456191
AURORAFEINCHEMIE-ZINC03399658