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NCID-ZINC04802713

 MMsINC code: MMs02407665
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.773 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: 0.125864  Sterimol/B1: 2.11636  Sterimol/B2: 4.68049  Sterimol/B3: 4.8091
  Sterimol/B4: 9.00186  Sterimol/L: 16.057 
 
 Surface and Volume Properties
  Accessible surface: 651.348  Positive charged surface: 396.895  Negative charged surface: 254.453  Volume: 354.625
  Hydrophobic surface: 355.635  Hydrophilic surface: 295.713
 
 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.