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IBS-ZINC01786478

 MMsINC code: MMs01774813
Type: Neutral
Formula: C17H19NO5S3
SMILES:   S1\C(=C/c2cc(OCC)c(O)cc2)\C(=O)N(C(CCSC)C(O)=O)C1=S
InChI:   InChI=1/C17H19NO5S3/c1-3-23-13-8-10(4-5-12(13)19)9-14-15(20)18(17(24)26-14)11(16(21)22)6-7-25-2/h4-5,8-9,11,19H,3,6-7H2,1-2H3,(H,21,22)/b14-9-/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.41 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.539 g/mol  logS: -5.44308  SlogP: 3.1984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0672671  Sterimol/B1: 3.12267  Sterimol/B2: 4.17185  Sterimol/B3: 4.92851
  Sterimol/B4: 6.93725  Sterimol/L: 16.8284 
 
 Surface and Volume Properties
  Accessible surface: 657.241  Positive charged surface: 351.229  Negative charged surface: 306.012  Volume: 356.375
  Hydrophobic surface: 352.41  Hydrophilic surface: 304.831
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs01774814
IBS-ZINC01786478