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PUBCHEM-ZINC05477516

 MMsINC code: MMs03280889
Type: Neutral
Formula: C9H12N2O2S
SMILES:   s1ccc(C(OC)=O)c1\N=C\N(C)C
InChI:   InChI=1/C9H12N2O2S/c1-11(2)6-10-8-7(4-5-14-8)9(12)13-3/h4-6H,1-3H3/b10-6+

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Potential Energy
Epot(MMFF94)=30.9407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.273 g/mol  logS: -1.81877  SlogP: 1.7561  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0192178  Sterimol/B1: 2.30415  Sterimol/B2: 2.37556  Sterimol/B3: 2.51314
  Sterimol/B4: 7.39038  Sterimol/L: 13.0361 
 
 Surface and Volume Properties
  Accessible surface: 431.583  Positive charged surface: 326.15  Negative charged surface: 105.434  Volume: 201.5
  Hydrophobic surface: 382.738  Hydrophilic surface: 48.845
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.