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ASINEX-ZINC03884853

 MMsINC code: MMs00291865
Type: Neutral
Formula: C12H13N3O4S2
SMILES:   s1nc2c(n1)cccc2S(=O)(=O)N1CCC(CC1)C(O)=O
InChI:   InChI=1/C12H13N3O4S2/c16-12(17)8-4-6-15(7-5-8)21(18,19)10-3-1-2-9-11(10)14-20-13-9/h1-3,8H,4-7H2,(H,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.0005 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.385 g/mol  logS: -2.11289  SlogP: 1.0199  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.289391  Sterimol/B1: 2.35394  Sterimol/B2: 4.69438  Sterimol/B3: 4.97726
  Sterimol/B4: 5.75078  Sterimol/L: 11.7304 
 
 Surface and Volume Properties
  Accessible surface: 469.682  Positive charged surface: 293.477  Negative charged surface: 176.205  Volume: 259.875
  Hydrophobic surface: 234.247  Hydrophilic surface: 235.435
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00291866
ASINEX-ZINC03884853