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PUBCHEM-ZINC06019743

 MMsINC code: MMs03494974
Type: Ionized
Formula: C9H11NO5S-2
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)/p-2/b3-2+/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=21.125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.255 g/mol  logS: -1.97516  SlogP: -2.7197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0815334  Sterimol/B1: 2.10414  Sterimol/B2: 2.81345  Sterimol/B3: 3.43681
  Sterimol/B4: 8.57301  Sterimol/L: 12.8923 
 
 Surface and Volume Properties
  Accessible surface: 456.423  Positive charged surface: 200.028  Negative charged surface: 256.395  Volume: 210.125
  Hydrophobic surface: 183.222  Hydrophilic surface: 273.201
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 4  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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MMs03494973
PUBCHEM-ZINC06019743