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NCID-ZINC03874903

 MMsINC code: MMs02381697
Type: Neutral
Formula: C17H17N5O6S
SMILES:   S(Cc1ccc([N+](=O)[O-])cc1)c1ncnc2n(cnc12)C1OC(CO)C(O)C1O
InChI:   InChI=1/C17H17N5O6S/c23-5-11-13(24)14(25)17(28-11)21-8-20-12-15(21)18-7-19-16(12)29-6-9-1-3-10(4-2-9)22(26)27/h1-4,7-8,11,13-14,17,23-25H,5-6H2/t11-,13+,14+,17-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.418 g/mol  logS: -4.82133  SlogP: 1.0002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0457574  Sterimol/B1: 2.46905  Sterimol/B2: 4.02491  Sterimol/B3: 5.16033
  Sterimol/B4: 5.42738  Sterimol/L: 20.7023 
 
 Surface and Volume Properties
  Accessible surface: 657.229  Positive charged surface: 415.481  Negative charged surface: 241.748  Volume: 348
  Hydrophobic surface: 330.674  Hydrophilic surface: 326.555
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02381698
NCID-ZINC03874903