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NCID-ZINC05540044

 MMsINC code: MMs02471458
Type: Neutral
Formula: C16H20N2O5S
SMILES:   S1CC(NC1C(NC(=O)Cc1ccccc1)C(OCC)=O)C(O)=O
InChI:   InChI=1/C16H20N2O5S/c1-2-23-16(22)13(14-17-11(9-24-14)15(20)21)18-12(19)8-10-6-4-3-5-7-10/h3-7,11,13-14,17H,2,8-9H2,1H3,(H,18,19)(H,20,21)/t11-,13+,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.7319 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.411 g/mol  logS: -3.11209  SlogP: 0.39267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0843041  Sterimol/B1: 2.47692  Sterimol/B2: 2.67461  Sterimol/B3: 4.25612
  Sterimol/B4: 12.0469  Sterimol/L: 14.5514 
 
 Surface and Volume Properties
  Accessible surface: 616.049  Positive charged surface: 380.926  Negative charged surface: 235.123  Volume: 318.5
  Hydrophobic surface: 404.924  Hydrophilic surface: 211.125
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs02471459
NCID-ZINC05540044