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ENAMINE-ZINC00629823

 MMsINC code: MMs01234339
Type: Neutral
Formula: C18H20N2O5S2
SMILES:   S(=O)(=O)(NC(C(O)=O)CSCc1ccccc1)c1ccc(NC(=O)C)cc1
InChI:   InChI=1/C18H20N2O5S2/c1-13(21)19-15-7-9-16(10-8-15)27(24,25)20-17(18(22)23)12-26-11-14-5-3-2-4-6-14/h2-10,17,20H,11-12H2,1H3,(H,19,21)(H,22,23)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.9862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.499 g/mol  logS: -4.18793  SlogP: 2.5763  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171788  Sterimol/B1: 3.15115  Sterimol/B2: 3.4624  Sterimol/B3: 5.23456
  Sterimol/B4: 8.96044  Sterimol/L: 15.2738 
 
 Surface and Volume Properties
  Accessible surface: 660.261  Positive charged surface: 377.576  Negative charged surface: 282.684  Volume: 357.25
  Hydrophobic surface: 434.116  Hydrophilic surface: 226.145
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01234340
ENAMINE-ZINC00629823