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SIAL-ZINC05344973

 MMsINC code: MMs03929825
Type: Neutral
Formula: C19H28N2O5S
SMILES:   SCCC(NC(=O)C(NC(OC(C)(C)C)=O)Cc1ccccc1)C(OC)=O
InChI:   InChI=1/C19H28N2O5S/c1-19(2,3)26-18(24)21-15(12-13-8-6-5-7-9-13)16(22)20-14(10-11-27)17(23)25-4/h5-9,14-15,27H,10-12H2,1-4H3,(H,20,22)(H,21,24)/t14-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.9803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.508 g/mol  logS: -4.4219  SlogP: 2.10007  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.122206  Sterimol/B1: 2.38895  Sterimol/B2: 3.97447  Sterimol/B3: 6.81145
  Sterimol/B4: 9.01045  Sterimol/L: 15.9336 
 
 Surface and Volume Properties
  Accessible surface: 682.957  Positive charged surface: 448.387  Negative charged surface: 234.57  Volume: 379.25
  Hydrophobic surface: 497.025  Hydrophilic surface: 185.932
 
 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.