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IBS-ZINC00544775

 MMsINC code: MMs01752069
Type: Neutral
Formula: C9H12N2O3S
SMILES:   s1ccnc1NC(=O)CC(CC(O)=O)C
InChI:   InChI=1/C9H12N2O3S/c1-6(5-8(13)14)4-7(12)11-9-10-2-3-15-9/h2-3,6H,4-5H2,1H3,(H,13,14)(H,10,11,12)/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=25.95 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.272 g/mol  logS: -1.53501  SlogP: 1.5825  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.039712  Sterimol/B1: 2.37851  Sterimol/B2: 2.4567  Sterimol/B3: 3.55425
  Sterimol/B4: 4.36991  Sterimol/L: 15.2376 
 
 Surface and Volume Properties
  Accessible surface: 426.179  Positive charged surface: 268.255  Negative charged surface: 157.924  Volume: 199.875
  Hydrophobic surface: 250.213  Hydrophilic surface: 175.966
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs01752070
IBS-ZINC00544775