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PUBCHEM-ZINC04761128

 MMsINC code: MMs03167266
Type: Neutral
Formula: C17H25N3O5S
SMILES:   S(CCC(NC(OCc1ccccc1)=O)C(=O)NC(C(O)C)C(=O)N)C
InChI:   InChI=1/C17H25N3O5S/c1-11(21)14(15(18)22)20-16(23)13(8-9-26-2)19-17(24)25-10-12-6-4-3-5-7-12/h3-7,11,13-14,21H,8-10H2,1-2H3,(H2,18,22)(H,19,24)(H,20,23)/t11-,13+,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.2624 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.469 g/mol  logS: -3.37728  SlogP: 0.6518  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0515621  Sterimol/B1: 2.49251  Sterimol/B2: 4.98206  Sterimol/B3: 6.23925
  Sterimol/B4: 6.90688  Sterimol/L: 18.1464 
 
 Surface and Volume Properties
  Accessible surface: 687.178  Positive charged surface: 413.86  Negative charged surface: 273.318  Volume: 356
  Hydrophobic surface: 409.833  Hydrophilic surface: 277.345
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.