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ENAMINE-ZINC03305701

 MMsINC code: MMs01361005
Type: Neutral
Formula: C15H14N2O4S
SMILES:   S(C1CCCCC1=O)c1oc(nn1)-c1cc2OCOc2cc1
InChI:   InChI=1/C15H14N2O4S/c18-10-3-1-2-4-13(10)22-15-17-16-14(21-15)9-5-6-11-12(7-9)20-8-19-11/h5-7,13H,1-4,8H2/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=57.7254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.353 g/mol  logS: -5.89757  SlogP: 3.0691  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0233737  Sterimol/B1: 2.50064  Sterimol/B2: 2.8649  Sterimol/B3: 3.38766
  Sterimol/B4: 5.31725  Sterimol/L: 17.7886 
 
 Surface and Volume Properties
  Accessible surface: 531.256  Positive charged surface: 322.924  Negative charged surface: 208.331  Volume: 274.125
  Hydrophobic surface: 358.329  Hydrophilic surface: 172.927
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.