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NCID-ZINC05706418

 MMsINC code: MMs02487084
Type: Neutral
Formula: C16H23N3O10S
SMILES:   S=C(NC1C(OC(=O)C)C(OC(=O)C)C(OC1OC(=O)C)COC(=O)C)N(N=O)C
InChI:   InChI=1/C16H23N3O10S/c1-7(20)25-6-11-13(26-8(2)21)14(27-9(3)22)12(15(29-11)28-10(4)23)17-16(30)19(5)18-24/h11-15H,6H2,1-5H3,(H,17,30)/t11-,12+,13-,14-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 449.437 g/mol  logS: -3.08865  SlogP: -0.4428  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.292267  Sterimol/B1: 2.06385  Sterimol/B2: 4.51823  Sterimol/B3: 4.74582
  Sterimol/B4: 12.4689  Sterimol/L: 13.5157 
 
 Surface and Volume Properties
  Accessible surface: 696.346  Positive charged surface: 399.288  Negative charged surface: 297.058  Volume: 378.25
  Hydrophobic surface: 514.156  Hydrophilic surface: 182.19
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 8  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: 1
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Ions/Tautomers related molecules: no related molecules available.