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NCID-ZINC01701261

 MMsINC code: MMs02330831
Type: Neutral
Formula: C15H19NO9S
SMILES:   S(OC1C2OC(OC2COC1OC)(C)C)(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C15H19NO9S/c1-15(2)23-11-8-22-14(21-3)13(12(11)24-15)25-26(19,20)10-6-4-9(5-7-10)16(17)18/h4-7,11-14H,8H2,1-3H3/t11-,12-,13+,14+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.381 g/mol  logS: -4.02971  SlogP: 1.1915  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149339  Sterimol/B1: 2.08488  Sterimol/B2: 3.52717  Sterimol/B3: 3.95233
  Sterimol/B4: 8.86529  Sterimol/L: 14.4125 
 
 Surface and Volume Properties
  Accessible surface: 546.245  Positive charged surface: 322.56  Negative charged surface: 223.685  Volume: 311
  Hydrophobic surface: 350.783  Hydrophilic surface: 195.462
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 7  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: no related molecules available.