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PUBCHEM-ZINC02798299

 MMsINC code: MMs02929628
Type: Neutral
Formula: C10H11NO5S
SMILES:   s1c(C)c(C)c(C(OC)=O)c1NC(=O)C(O)=O
InChI:   InChI=1/C10H11NO5S/c1-4-5(2)17-8(6(4)10(15)16-3)11-7(12)9(13)14/h1-3H3,(H,11,12)(H,13,14)

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Potential Energy
Epot(MMFF94)=69.4652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.266 g/mol  logS: -2.40341  SlogP: 1.17464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0399195  Sterimol/B1: 3.04752  Sterimol/B2: 3.04879  Sterimol/B3: 5.4438
  Sterimol/B4: 5.63054  Sterimol/L: 12.8008 
 
 Surface and Volume Properties
  Accessible surface: 457.131  Positive charged surface: 262.871  Negative charged surface: 194.26  Volume: 217.125
  Hydrophobic surface: 276.15  Hydrophilic surface: 180.981
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02929629
PUBCHEM-ZINC02798299