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IBS-ZINC02083408

 MMsINC code: MMs01781785
Type: Neutral
Formula: C18H26N2O5S2
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)NC(CCSC)C(O)=O)c1ccc(cc1)C
InChI:   InChI=1/C18H26N2O5S2/c1-13-3-5-15(6-4-13)27(24,25)20-10-7-14(8-11-20)17(21)19-16(18(22)23)9-12-26-2/h3-6,14,16H,7-12H2,1-2H3,(H,19,21)(H,22,23)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.8982 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.547 g/mol  logS: -3.44328  SlogP: 1.71822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177782  Sterimol/B1: 2.52822  Sterimol/B2: 3.2389  Sterimol/B3: 6.68135
  Sterimol/B4: 8.64174  Sterimol/L: 14.6627 
 
 Surface and Volume Properties
  Accessible surface: 677.379  Positive charged surface: 404.827  Negative charged surface: 272.552  Volume: 372.5
  Hydrophobic surface: 463.247  Hydrophilic surface: 214.132
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01781786
IBS-ZINC02083408