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NCID-ZINC03949851

 MMsINC code: MMs02382048
Type: Neutral
Formula: C11H16N2O6S
SMILES:   S(=O)(=O)(N)c1ccc(NC2OCC(O)C(O)C2O)cc1
InChI:   InChI=1/C11H16N2O6S/c12-20(17,18)7-3-1-6(2-4-7)13-11-10(16)9(15)8(14)5-19-11/h1-4,8-11,13-16H,5H2,(H2,12,17,18)/t8-,9-,10+,11+/m1/s1

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Potential Energy
Epot(MMFF94)=62.3047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.323 g/mol  logS: -0.97254  SlogP: -1.8151  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0811066  Sterimol/B1: 3.24431  Sterimol/B2: 3.27823  Sterimol/B3: 3.36601
  Sterimol/B4: 4.53517  Sterimol/L: 14.9111 
 
 Surface and Volume Properties
  Accessible surface: 496.452  Positive charged surface: 306.718  Negative charged surface: 189.734  Volume: 248.875
  Hydrophobic surface: 212.96  Hydrophilic surface: 283.492
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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


MMs02382049
NCID-ZINC03949851