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NCID-ZINC01704315

 MMsINC code: MMs02333144
Type: Neutral
Formula: C13H16N2O4S
SMILES:   S(C)c1nc2c(n1C1OC(CO)C(O)C1O)cccc2
InChI:   InChI=1/C13H16N2O4S/c1-20-13-14-7-4-2-3-5-8(7)15(13)12-11(18)10(17)9(6-16)19-12/h2-5,9-12,16-18H,6H2,1H3/t9-,10+,11+,12+/m0/s1

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Potential Energy
Epot(MMFF94)=98.2353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.347 g/mol  logS: -2.88632  SlogP: 0.4652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0795395  Sterimol/B1: 3.20675  Sterimol/B2: 3.44395  Sterimol/B3: 3.60799
  Sterimol/B4: 8.28963  Sterimol/L: 12.4053 
 
 Surface and Volume Properties
  Accessible surface: 485.628  Positive charged surface: 310.925  Negative charged surface: 174.703  Volume: 259.25
  Hydrophobic surface: 299.223  Hydrophilic surface: 186.405
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs02333145
NCID-ZINC01704315