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PUBCHEM-ZINC06019743

 MMsINC code: MMs03494973
Type: Neutral
Formula: C9H13NO5S
SMILES:   S(CCC(NC(=O)\C=C\C(O)=O)C(O)=O)C
InChI:   InChI=1/C9H13NO5S/c1-16-5-4-6(9(14)15)10-7(11)2-3-8(12)13/h2-3,6H,4-5H2,1H3,(H,10,11)(H,12,13)(H,14,15)/b3-2+/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=11.4472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.271 g/mol  logS: -1.45426  SlogP: -0.0503  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0582004  Sterimol/B1: 2.07041  Sterimol/B2: 3.00986  Sterimol/B3: 3.10897
  Sterimol/B4: 8.80348  Sterimol/L: 14.4788 
 
 Surface and Volume Properties
  Accessible surface: 475.923  Positive charged surface: 259.134  Negative charged surface: 216.789  Volume: 217.125
  Hydrophobic surface: 207.655  Hydrophilic surface: 268.268
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03494974
PUBCHEM-ZINC06019743