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PUBCHEM-ZINC03931735

 MMsINC code: MMs03084781
Type: Neutral
Formula: C8H12N2O6S
SMILES:   S=C1NC2(OC(CO)C(O)C(O)C2O)C(=O)N1
InChI:   InChI=1/C8H12N2O6S/c11-1-2-3(12)4(13)5(14)8(16-2)6(15)9-7(17)10-8/h2-5,11-14H,1H2,(H2,9,10,15,17)/t2-,3-,4+,5-,8+/m1/s1

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Potential Energy
Epot(MMFF94)=66.8054 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.258 g/mol  logS: -0.91272  SlogP: -3.8392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.194606  Sterimol/B1: 3.05932  Sterimol/B2: 3.27222  Sterimol/B3: 4.15096
  Sterimol/B4: 6.34334  Sterimol/L: 11.8038 
 
 Surface and Volume Properties
  Accessible surface: 423.475  Positive charged surface: 250.053  Negative charged surface: 173.422  Volume: 203.5
  Hydrophobic surface: 79.8123  Hydrophilic surface: 343.6627
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs03084782
PUBCHEM-ZINC03931735