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AURORAFEINCHEMIE-ZINC05346905

 MMsINC code: MMs00474365
Type: Neutral
Formula: C20H25N3O3S
SMILES:   S(CCC1NC2(C3C1C(=O)N(C(C)(C)C)C3=O)c1c(NC2=O)cccc1)C
InChI:   InChI=1/C20H25N3O3S/c1-19(2,3)23-16(24)14-13(9-10-27-4)22-20(15(14)17(23)25)11-7-5-6-8-12(11)21-18(20)26/h5-8,13-15,22H,9-10H2,1-4H3,(H,21,26)/t13-,14-,15+,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.5641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.504 g/mol  logS: -3.91612  SlogP: 2.2701  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167593  Sterimol/B1: 1.98574  Sterimol/B2: 3.82509  Sterimol/B3: 3.99829
  Sterimol/B4: 11.357  Sterimol/L: 15.4348 
 
 Surface and Volume Properties
  Accessible surface: 611.985  Positive charged surface: 381.329  Negative charged surface: 230.657  Volume: 360.75
  Hydrophobic surface: 434.017  Hydrophilic surface: 177.968
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.