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AURORAFEINCHEMIE-ZINC05156791

 MMsINC code: MMs00472478
Type: Neutral
Formula: C15H23N3O5S
SMILES:   S(=O)(=O)(N)c1ccc(cc1)CNC(=O)NC(C(CC)C)C(OC)=O
InChI:   InChI=1/C15H23N3O5S/c1-4-10(2)13(14(19)23-3)18-15(20)17-9-11-5-7-12(8-6-11)24(16,21)22/h5-8,10,13H,4,9H2,1-3H3,(H2,16,21,22)(H2,17,18,20)/t10-,13+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.63934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.431 g/mol  logS: -3.25298  SlogP: 0.9873  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0613936  Sterimol/B1: 2.09923  Sterimol/B2: 3.08204  Sterimol/B3: 4.88677
  Sterimol/B4: 7.78335  Sterimol/L: 18.8412 
 
 Surface and Volume Properties
  Accessible surface: 624.295  Positive charged surface: 399.288  Negative charged surface: 225.007  Volume: 325
  Hydrophobic surface: 362.519  Hydrophilic surface: 261.776
 
 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


MMs00472479
AURORAFEINCHEMIE-ZINC05156791