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KEYORGANICS-ZINC01383257

 MMsINC code: MMs02094562
Type: Neutral
Formula: C10H11NO3S
SMILES:   s1ccc(NC(=O)C(C)=C)c1C(OC)=O
InChI:   InChI=1/C10H11NO3S/c1-6(2)9(12)11-7-4-5-15-8(7)10(13)14-3/h4-5H,1H2,2-3H3,(H,11,12)

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Potential Energy
Epot(MMFF94)=44.242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.268 g/mol  logS: -2.28855  SlogP: 2.0493  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0153215  Sterimol/B1: 2.10007  Sterimol/B2: 2.34023  Sterimol/B3: 2.50359
  Sterimol/B4: 8.00866  Sterimol/L: 13.2259 
 
 Surface and Volume Properties
  Accessible surface: 428.214  Positive charged surface: 241.3  Negative charged surface: 186.914  Volume: 204.125
  Hydrophobic surface: 328.723  Hydrophilic surface: 99.491
 
 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.