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NCID-ZINC04802715

 MMsINC code: MMs02407666
Type: Neutral
Formula: C16H19N5O7S
SMILES:   S=C1NC(=Nc2n(cnc12)C1OC(COC(=O)C)C(OC(=O)C)C1OC(=O)C)N
InChI:   InChI=1/C16H19N5O7S/c1-6(22)25-4-9-11(26-7(2)23)12(27-8(3)24)15(28-9)21-5-18-10-13(21)19-16(17)20-14(10)29/h5,9,11-12,15H,4H2,1-3H3,(H3,17,19,20,29)/t9-,11-,12-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.6292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.422 g/mol  logS: -3.77315  SlogP: -0.4726  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.205685  Sterimol/B1: 2.39596  Sterimol/B2: 5.06254  Sterimol/B3: 6.32216
  Sterimol/B4: 8.04233  Sterimol/L: 16.3372 
 
 Surface and Volume Properties
  Accessible surface: 647.838  Positive charged surface: 378.094  Negative charged surface: 269.744  Volume: 353.375
  Hydrophobic surface: 338.374  Hydrophilic surface: 309.464
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.