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AURORAFEINCHEMIE-ZINC02641931

 MMsINC code: MMs00455298
Type: Neutral
Formula: C18H21N3O4S
SMILES:   s1ccc(C(=O)N)c1NC(=O)C(NC(=O)c1ccc(OC)cc1)C(C)C
InChI:   InChI=1/C18H21N3O4S/c1-10(2)14(17(24)21-18-13(15(19)22)8-9-26-18)20-16(23)11-4-6-12(25-3)7-5-11/h4-10,14H,1-3H3,(H2,19,22)(H,20,23)(H,21,24)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.5864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.449 g/mol  logS: -4.5257  SlogP: 2.2487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0488167  Sterimol/B1: 2.2039  Sterimol/B2: 3.75437  Sterimol/B3: 3.97355
  Sterimol/B4: 8.83111  Sterimol/L: 18.8908 
 
 Surface and Volume Properties
  Accessible surface: 624.292  Positive charged surface: 372.353  Negative charged surface: 251.939  Volume: 344.875
  Hydrophobic surface: 437.015  Hydrophilic surface: 187.277
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.