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NCID-ZINC01723689

 MMsINC code: MMs02347890
Type: Neutral
Formula: C10H13NO3S
SMILES:   S(ONC(C)=C)(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C10H13NO3S/c1-8(2)11-14-15(12,13)10-6-4-9(3)5-7-10/h4-7,11H,1H2,2-3H3

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Potential Energy
Epot(MMFF94)=70.094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.284 g/mol  logS: -2.52048  SlogP: 1.73852  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.122904  Sterimol/B1: 2.59905  Sterimol/B2: 2.85509  Sterimol/B3: 4.76198
  Sterimol/B4: 6.27123  Sterimol/L: 13.0394 
 
 Surface and Volume Properties
  Accessible surface: 441.247  Positive charged surface: 216.367  Negative charged surface: 224.88  Volume: 206.25
  Hydrophobic surface: 334.033  Hydrophilic surface: 107.214
 
 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.