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ENAMINE-ZINC02616895

 MMsINC code: MMs01252982
Type: Neutral
Formula: C17H18N2O5S2
SMILES:   s1cc(nc1SCC(=O)NCc1cc2OCOc2cc1)CC(OCC)=O
InChI:   InChI=1/C17H18N2O5S2/c1-2-22-16(21)6-12-8-25-17(19-12)26-9-15(20)18-7-11-3-4-13-14(5-11)24-10-23-13/h3-5,8H,2,6-7,9-10H2,1H3,(H,18,20)

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Potential Energy
Epot(MMFF94)=63.2448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.472 g/mol  logS: -4.69655  SlogP: 2.65227  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0343366  Sterimol/B1: 2.5073  Sterimol/B2: 4.16344  Sterimol/B3: 4.17627
  Sterimol/B4: 5.62997  Sterimol/L: 22.7741 
 
 Surface and Volume Properties
  Accessible surface: 681.035  Positive charged surface: 425.235  Negative charged surface: 255.8  Volume: 346.125
  Hydrophobic surface: 453.7  Hydrophilic surface: 227.335
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.