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PUBCHEM-ZINC05138929

 MMsINC code: MMs03210931
Type: Neutral
Formula: C9H10N2O4S
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)

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Potential Energy
Epot(MMFF94)=61.9124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.255 g/mol  logS: -1.1563  SlogP: 0.8197  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0127143  Sterimol/B1: 2.37514  Sterimol/B2: 2.37554  Sterimol/B3: 3.52706
  Sterimol/B4: 6.68412  Sterimol/L: 14.1856 
 
 Surface and Volume Properties
  Accessible surface: 444.514  Positive charged surface: 254.426  Negative charged surface: 190.088  Volume: 203.375
  Hydrophobic surface: 147.489  Hydrophilic surface: 297.025
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs03210932
PUBCHEM-ZINC05138929