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PUBCHEM-ZINC06524886

 MMsINC code: MMs03782935
Type: Neutral
Formula: C8H11N3O4S
SMILES:   S1(=O)CC(OC1CO)N1C=CC(=NC1=O)N
InChI:   InChI=1/C8H11N3O4S/c9-5-1-2-11(8(13)10-5)6-4-16(14)7(3-12)15-6/h1-2,6-7,12H,3-4H2,(H2,9,10,13)/t6-,7+,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.2464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.259 g/mol  logS: -0.61887  SlogP: -1.2837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0891645  Sterimol/B1: 2.57527  Sterimol/B2: 3.4456  Sterimol/B3: 3.96176
  Sterimol/B4: 4.78394  Sterimol/L: 12.8293 
 
 Surface and Volume Properties
  Accessible surface: 409.754  Positive charged surface: 286.005  Negative charged surface: 123.749  Volume: 197.25
  Hydrophobic surface: 203.872  Hydrophilic surface: 205.882
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.