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NCID-ZINC05665595

 MMsINC code: MMs02485926
Type: Neutral
Formula: C24H32N4O10S2
SMILES:   S(C)c1ncnc2n(cnc12)C(SCC)C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C(OC(
=O)C)COC(=O)C
InChI:   InChI=1/C24H32N4O10S2/c1-8-40-24(28-11-27-18-22(28)25-10-26-23(18)39-7)21(38-16(6)33)20(37-15(5)32)19(36-14(4)31)17(35-13(3)30)9-34-12(2)29/h10-11,17,19-21,24H,8-9H2,1-7H3/t17-,19-,20-,21+,24+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 600.67 g/mol  logS: -5.97608  SlogP: 2.1853  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.274173  Sterimol/B1: 2.46229  Sterimol/B2: 5.12491  Sterimol/B3: 6.4981
  Sterimol/B4: 13.2366  Sterimol/L: 16.7989 
 
 Surface and Volume Properties
  Accessible surface: 811.926  Positive charged surface: 477.62  Negative charged surface: 334.306  Volume: 525.125
  Hydrophobic surface: 554.111  Hydrophilic surface: 257.815
 
 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.