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PUBCHEM-ZINC05138929

 MMsINC code: MMs03210932
Type: Ionized
Formula: C9H8N2O4S-2
SMILES:   SCCNc1cc(nc(c1)C(=O)[O-])C(=O)[O-]
InChI:   InChI=1/C9H10N2O4S/c12-8(13)6-3-5(10-1-2-16)4-7(11-6)9(14)15/h3-4,16H,1-2H2,(H,10,11)(H,12,13)(H,14,15)/p-2

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Potential Energy
Epot(MMFF94)=94.8432 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.239 g/mol  logS: -1.6772  SlogP: -1.8497  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0152767  Sterimol/B1: 2.37388  Sterimol/B2: 2.37759  Sterimol/B3: 3.85595
  Sterimol/B4: 6.77104  Sterimol/L: 13.8257 
 
 Surface and Volume Properties
  Accessible surface: 433.012  Positive charged surface: 200.203  Negative charged surface: 232.809  Volume: 198.75
  Hydrophobic surface: 162.733  Hydrophilic surface: 270.279
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 4  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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MMs03210931
PUBCHEM-ZINC05138929