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AURORAFEINCHEMIE-ZINC05246131

 MMsINC code: MMs00473135
Type: Neutral
Formula: C18H17N3O3S
SMILES:   s1c2c(nc1-c1ccc(NC(=O)NC(C(OC)=O)C)cc1)cccc2
InChI:   InChI=1/C18H17N3O3S/c1-11(17(22)24-2)19-18(23)20-13-9-7-12(8-10-13)16-21-14-5-3-4-6-15(14)25-16/h3-11H,1-2H3,(H2,19,20,23)/t11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.1095 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.418 g/mol  logS: -5.53434  SlogP: 3.6463  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.013477  Sterimol/B1: 2.45265  Sterimol/B2: 2.48809  Sterimol/B3: 3.90761
  Sterimol/B4: 6.38732  Sterimol/L: 21.7898 
 
 Surface and Volume Properties
  Accessible surface: 623.232  Positive charged surface: 378.658  Negative charged surface: 244.573  Volume: 325
  Hydrophobic surface: 482.645  Hydrophilic surface: 140.587
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.