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NIH-ZINC04004388

 MMsINC code: MMs02526739
Type: Neutral
Formula: C15H18N2O8S
SMILES:   S=C1NC(=O)C=CN1C1OC(COC(=O)C)C(OC(=O)C)C1OC(=O)C
InChI:   InChI=1/C15H18N2O8S/c1-7(18)22-6-10-12(23-8(2)19)13(24-9(3)20)14(25-10)17-5-4-11(21)16-15(17)26/h4-5,10,12-14H,6H2,1-3H3,(H,16,21,26)/t10-,12+,13-,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.4406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.381 g/mol  logS: -3.19776  SlogP: -0.6318  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.198028  Sterimol/B1: 2.54105  Sterimol/B2: 2.89856  Sterimol/B3: 5.59839
  Sterimol/B4: 8.11212  Sterimol/L: 14.2402 
 
 Surface and Volume Properties
  Accessible surface: 605.249  Positive charged surface: 345.081  Negative charged surface: 260.168  Volume: 325.125
  Hydrophobic surface: 371.833  Hydrophilic surface: 233.416
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.