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MAYBRIDGE-ZINC04377471

 MMsINC code: MMs02172727
Type: Neutral
Formula: C9H10N2O2S
SMILES:   S(Cc1ccc(cc1)C(O)=O)C(N)=N
InChI:   InChI=1/C9H10N2O2S/c10-9(11)14-5-6-1-3-7(4-2-6)8(12)13/h1-4H,5H2,(H3,10,11)(H,12,13)

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Potential Energy
Epot(MMFF94)=2.12989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.257 g/mol  logS: -2.855  SlogP: 1.77787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0536312  Sterimol/B1: 2.46174  Sterimol/B2: 2.6509  Sterimol/B3: 3.67313
  Sterimol/B4: 4.82226  Sterimol/L: 14.4326 
 
 Surface and Volume Properties
  Accessible surface: 410.833  Positive charged surface: 240.722  Negative charged surface: 170.111  Volume: 187.625
  Hydrophobic surface: 156.938  Hydrophilic surface: 253.895
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02172728
MAYBRIDGE-ZINC04377471