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NCID-ZINC05665539

 MMsINC code: MMs02485886
Type: Neutral
Formula: C23H30N4O10S2
SMILES:   S(C)c1ncnc2n(cnc12)C(SC)C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C(OC(=
O)C)COC(=O)C
InChI:   InChI=1/C23H30N4O10S2/c1-11(28)33-8-16(34-12(2)29)18(35-13(3)30)19(36-14(4)31)20(37-15(5)32)23(39-7)27-10-26-17-21(27)24-9-25-22(17)38-6/h9-10,16,18-20,23H,8H2,1-7H3/t16-,18-,19+,20+,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.497 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 586.643 g/mol  logS: -5.64887  SlogP: 1.7952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.290716  Sterimol/B1: 3.73621  Sterimol/B2: 4.23477  Sterimol/B3: 7.75884
  Sterimol/B4: 7.96638  Sterimol/L: 19.08 
 
 Surface and Volume Properties
  Accessible surface: 820.713  Positive charged surface: 490.47  Negative charged surface: 330.244  Volume: 508.25
  Hydrophobic surface: 590.534  Hydrophilic surface: 230.179
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.