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PUBCHEM-ZINC04760629

 MMsINC code: MMs03167107
Type: Neutral
Formula: C16H23N3O4S
SMILES:   S(CCC(NC(OCc1ccccc1)=O)C(=O)NC(C(=O)N)C)C
InChI:   InChI=1/C16H23N3O4S/c1-11(14(17)20)18-15(21)13(8-9-24-2)19-16(22)23-10-12-6-4-3-5-7-12/h3-7,11,13H,8-10H2,1-2H3,(H2,17,20)(H,18,21)(H,19,22)/t11-,13+/m0/s1

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Potential Energy
Epot(MMFF94)=48.6699 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.443 g/mol  logS: -3.57982  SlogP: 1.2909  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0548415  Sterimol/B1: 2.13924  Sterimol/B2: 3.90445  Sterimol/B3: 5.00867
  Sterimol/B4: 8.76735  Sterimol/L: 18.4335 
 
 Surface and Volume Properties
  Accessible surface: 651.547  Positive charged surface: 392.483  Negative charged surface: 259.064  Volume: 333.5
  Hydrophobic surface: 406.56  Hydrophilic surface: 244.987
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.