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IFLAB-ZINC01809406

 MMsINC code: MMs01987194
Type: Neutral
Formula: C16H15NO5S2
SMILES:   S1\C(=C\c2cc3OCOc3cc2)\C(=O)N(CC(OCCC)=O)C1=S
InChI:   InChI=1/C16H15NO5S2/c1-2-5-20-14(18)8-17-15(19)13(24-16(17)23)7-10-3-4-11-12(6-10)22-9-21-11/h3-4,6-7H,2,5,8-9H2,1H3/b13-7-

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Potential Energy
Epot(MMFF94)=77.4069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.43 g/mol  logS: -5.1302  SlogP: 2.5697  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0336903  Sterimol/B1: 2.43689  Sterimol/B2: 3.90961  Sterimol/B3: 4.84177
  Sterimol/B4: 6.27575  Sterimol/L: 19.6326 
 
 Surface and Volume Properties
  Accessible surface: 604.396  Positive charged surface: 343.594  Negative charged surface: 260.802  Volume: 312.75
  Hydrophobic surface: 357.717  Hydrophilic surface: 246.679
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.