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ENAMINE-ZINC03329990

 MMsINC code: MMs01376034
Type: Neutral
Formula: C13H10N2O5S
SMILES:   S(C1CCOC1=O)c1oc(nn1)-c1cc2OCOc2cc1
InChI:   InChI=1/C13H10N2O5S/c16-12-10(3-4-17-12)21-13-15-14-11(20-13)7-1-2-8-9(5-7)19-6-18-8/h1-2,5,10H,3-4,6H2/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=59.5892 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.298 g/mol  logS: -5.68893  SlogP: 1.8729  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0188332  Sterimol/B1: 2.57717  Sterimol/B2: 2.92515  Sterimol/B3: 3.28505
  Sterimol/B4: 4.97806  Sterimol/L: 17.4944 
 
 Surface and Volume Properties
  Accessible surface: 495.821  Positive charged surface: 294.742  Negative charged surface: 201.079  Volume: 250.5
  Hydrophobic surface: 292.4  Hydrophilic surface: 203.421
 
 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.