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AURORAFEINCHEMIE-ZINC02121489

 MMsINC code: MMs00450806
Type: Neutral
Formula: C19H23N3O4S
SMILES:   S1CC(N(C=O)C1(C)C)C(=O)NC(Cc1c2c([nH]c1)cccc2)C(OC)=O
InChI:   InChI=1/C19H23N3O4S/c1-19(2)22(11-23)16(10-27-19)17(24)21-15(18(25)26-3)8-12-9-20-14-7-5-4-6-13(12)14/h4-7,9,11,15-16,20H,8,10H2,1-3H3,(H,21,24)/t15-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.7619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.476 g/mol  logS: -4.10451  SlogP: 1.67807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149814  Sterimol/B1: 2.49264  Sterimol/B2: 5.74335  Sterimol/B3: 5.97042
  Sterimol/B4: 7.46024  Sterimol/L: 14.127 
 
 Surface and Volume Properties
  Accessible surface: 628.219  Positive charged surface: 419.925  Negative charged surface: 205.795  Volume: 363.75
  Hydrophobic surface: 441.876  Hydrophilic surface: 186.343
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.