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NCID-ZINC01586176

 MMsINC code: MMs02242388
Type: Neutral
Formula: C6H8N2O2S
SMILES:   s1ccnc1NC(C(O)=O)C
InChI:   InChI=1/C6H8N2O2S/c1-4(5(9)10)8-6-7-2-3-11-6/h2-4H,1H3,(H,7,8)(H,9,10)/t4-/m0/s1

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Potential Energy
Epot(MMFF94)=19.9968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.208 g/mol  logS: -0.97576  SlogP: 1.0281  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0844346  Sterimol/B1: 2.09017  Sterimol/B2: 2.475  Sterimol/B3: 3.74675
  Sterimol/B4: 4.93803  Sterimol/L: 11.482 
 
 Surface and Volume Properties
  Accessible surface: 343.625  Positive charged surface: 204.033  Negative charged surface: 139.592  Volume: 149.75
  Hydrophobic surface: 186.947  Hydrophilic surface: 156.678
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02242389
NCID-ZINC01586176