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ENAMINE-ZINC03888508

 MMsINC code: MMs01529556
Type: Neutral
Formula: C7H8N2O3S
SMILES:   S=C1NC(=CC(=O)N1)CC(OC)=O
InChI:   InChI=1/C7H8N2O3S/c1-12-6(11)3-4-2-5(10)9-7(13)8-4/h2H,3H2,1H3,(H2,8,9,10,13)

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Potential Energy
Epot(MMFF94)=-2.25997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.218 g/mol  logS: -2.2369  SlogP: -0.5623  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.104491  Sterimol/B1: 2.26041  Sterimol/B2: 4.01337  Sterimol/B3: 4.05982
  Sterimol/B4: 4.91068  Sterimol/L: 12.0446 
 
 Surface and Volume Properties
  Accessible surface: 386.543  Positive charged surface: 225.42  Negative charged surface: 161.124  Volume: 166.75
  Hydrophobic surface: 165.603  Hydrophilic surface: 220.94
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.