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NCID-ZINC01666491

 MMsINC code: MMs02302697
Type: Neutral
Formula: C8H8N4O3S
SMILES:   S(CC(O)=O)c1[nH]c2c(n1)N=C(NC2=O)C
InChI:   InChI=1/C8H8N4O3S/c1-3-9-6-5(7(15)10-3)11-8(12-6)16-2-4(13)14/h2H2,1H3,(H,13,14)(H2,9,10,11,12,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-11.3098 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.243 g/mol  logS: -2.88619  SlogP: 0.3797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0103507  Sterimol/B1: 2.37551  Sterimol/B2: 2.3757  Sterimol/B3: 2.51211
  Sterimol/B4: 6.25464  Sterimol/L: 14.4288 
 
 Surface and Volume Properties
  Accessible surface: 427.395  Positive charged surface: 250.768  Negative charged surface: 176.627  Volume: 191.125
  Hydrophobic surface: 125.963  Hydrophilic surface: 301.432
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02302698
NCID-ZINC01666491