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PUBCHEM-ZINC06394733

 MMsINC code: MMs03705108
Type: Neutral
Formula: C16H21N3O5S
SMILES:   S1C(C)(C)C(NC1C(NC(=O)C(N)c1ccc(O)cc1)C=O)C(O)=O
InChI:   InChI=1/C16H21N3O5S/c1-16(2)12(15(23)24)19-14(25-16)10(7-20)18-13(22)11(17)8-3-5-9(21)6-4-8/h3-7,10-12,14,19,21H,17H2,1-2H3,(H,18,22)(H,23,24)/t10-,11-,12-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.186 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.426 g/mol  logS: -2.33162  SlogP: 0.0655  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0869631  Sterimol/B1: 2.57124  Sterimol/B2: 3.88897  Sterimol/B3: 4.65919
  Sterimol/B4: 6.71452  Sterimol/L: 14.6355 
 
 Surface and Volume Properties
  Accessible surface: 585.929  Positive charged surface: 353.175  Negative charged surface: 232.754  Volume: 324.125
  Hydrophobic surface: 272.173  Hydrophilic surface: 313.756
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  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.