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CHEMBRIDGE-ZINC04694624

 MMsINC code: MMs00777372
Type: Neutral
Formula: C14H13NO5S
SMILES:   S1\C(=C/c2ccc(O)cc2)\C(=O)N(CC(OCC)=O)C1=O
InChI:   InChI=1/C14H13NO5S/c1-2-20-12(17)8-15-13(18)11(21-14(15)19)7-9-3-5-10(16)6-4-9/h3-7,16H,2,8H2,1H3/b11-7+

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Potential Energy
Epot(MMFF94)=40.5693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.326 g/mol  logS: -3.3581  SlogP: 1.9916  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0439762  Sterimol/B1: 3.14833  Sterimol/B2: 3.1885  Sterimol/B3: 3.23557
  Sterimol/B4: 7.72323  Sterimol/L: 15.1087 
 
 Surface and Volume Properties
  Accessible surface: 526.847  Positive charged surface: 300.52  Negative charged surface: 226.327  Volume: 266.75
  Hydrophobic surface: 305.028  Hydrophilic surface: 221.819
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.