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PUBCHEM-ZINC03871051

 MMsINC code: MMs03080172
Type: Ionized
Formula: C15H21N8O8S-
SMILES:   S(OCC1OC(n2c3ncnc(N)c3nc2)C([O-])C1O)(=O)(=O)NC(=O)C(N)CCC(=
O)N
InChI:   InChI=1/C15H21N8O8S/c16-6(1-2-8(17)24)14(27)22-32(28,29)30-3-7-10(25)11(26)15(31-7)23-5-21-9-12(18)19-4-20-13(9)23/h4-7,10-11,15,25H,1-3,16H2,(H2,17,24)(H,22,27)(H2,18,19,20)/q-1/t6-,7+,10-,11-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.02785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 473.447 g/mol  logS: -1.94057  SlogP: -3.4682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.034136  Sterimol/B1: 2.43231  Sterimol/B2: 3.53111  Sterimol/B3: 5.03389
  Sterimol/B4: 7.6585  Sterimol/L: 20.4495 
 
 Surface and Volume Properties
  Accessible surface: 703.005  Positive charged surface: 451.156  Negative charged surface: 251.85  Volume: 377.375
  Hydrophobic surface: 195.514  Hydrophilic surface: 507.491
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 11  Acid groups: 1  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs03080171
PUBCHEM-ZINC03871051