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PUBCHEM-ZINC01709801

 MMsINC code: MMs02819071
Type: Neutral
Formula: C8H10N2O2S
SMILES:   S1CCCC2=C1NC(=O)N(C)C2=O
InChI:   InChI=1/C8H10N2O2S/c1-10-7(11)5-3-2-4-13-6(5)9-8(10)12/h2-4H2,1H3,(H,9,12)

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Potential Energy
Epot(MMFF94)=-22.3174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.246 g/mol  logS: -1.89582  SlogP: 0.9066  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0540532  Sterimol/B1: 2.85772  Sterimol/B2: 3.03268  Sterimol/B3: 3.11385
  Sterimol/B4: 4.82103  Sterimol/L: 11.1892 
 
 Surface and Volume Properties
  Accessible surface: 365.453  Positive charged surface: 251.502  Negative charged surface: 113.95  Volume: 170.375
  Hydrophobic surface: 210.574  Hydrophilic surface: 154.879
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.