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NCID-ZINC05699520

 MMsINC code: MMs02486254
Type: Neutral
Formula: C20H30N2O4S
SMILES:   S(Cc1ccccc1)C(=O)NC(C(C)C)C(=O)NC(C(C)C)C(OCC)=O
InChI:   InChI=1/C20H30N2O4S/c1-6-26-19(24)17(14(4)5)21-18(23)16(13(2)3)22-20(25)27-12-15-10-8-7-9-11-15/h7-11,13-14,16-17H,6,12H2,1-5H3,(H,21,23)(H,22,25)/t16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.2249 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.536 g/mol  logS: -4.9483  SlogP: 3.6243  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0277568  Sterimol/B1: 3.03929  Sterimol/B2: 3.46852  Sterimol/B3: 4.97202
  Sterimol/B4: 5.7952  Sterimol/L: 22.0853 
 
 Surface and Volume Properties
  Accessible surface: 706.839  Positive charged surface: 455.958  Negative charged surface: 250.881  Volume: 388.625
  Hydrophobic surface: 507.966  Hydrophilic surface: 198.873
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.