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ASINEX-ZINC02065105

 MMsINC code: MMs00262625
Type: Neutral
Formula: C10H11N3O4S2
SMILES:   s1nc2c(n1)cccc2S(=O)(=O)NCCCC(O)=O
InChI:   InChI=1/C10H11N3O4S2/c14-9(15)5-2-6-11-19(16,17)8-4-1-3-7-10(8)13-18-12-7/h1,3-4,11H,2,5-6H2,(H,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.1955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.347 g/mol  logS: -1.81214  SlogP: 0.8344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0696663  Sterimol/B1: 2.097  Sterimol/B2: 4.93184  Sterimol/B3: 4.94349
  Sterimol/B4: 5.0142  Sterimol/L: 14.4292 
 
 Surface and Volume Properties
  Accessible surface: 470.985  Positive charged surface: 273.074  Negative charged surface: 197.911  Volume: 235.5
  Hydrophobic surface: 195.687  Hydrophilic surface: 275.298
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00262626
ASINEX-ZINC02065105