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PUBCHEM-ZINC05488977

 MMsINC code: MMs03284256
Type: Neutral
Formula: C10H13N3O3S
SMILES:   S(CC(=O)NCC(O)=O)c1nc(cc(n1)C)C
InChI:   InChI=1/C10H13N3O3S/c1-6-3-7(2)13-10(12-6)17-5-8(14)11-4-9(15)16/h3H,4-5H2,1-2H3,(H,11,14)(H,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.5308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.298 g/mol  logS: -2.70607  SlogP: 0.38634  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0122899  Sterimol/B1: 1.969  Sterimol/B2: 2.5121  Sterimol/B3: 2.513
  Sterimol/B4: 6.71922  Sterimol/L: 16.5961 
 
 Surface and Volume Properties
  Accessible surface: 493.327  Positive charged surface: 306.67  Negative charged surface: 186.657  Volume: 229.125
  Hydrophobic surface: 275.639  Hydrophilic surface: 217.688
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs03284257
PUBCHEM-ZINC05488977