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ASINEX-ZINC06680088

 MMsINC code: MMs00443992
Type: Ionized
Formula: C8H11N2O3S2-
SMILES:   s1c(C)c(S(=O)([O-])=[NH])cc1C(=O)NCC
InChI:   InChI=1/C8H12N2O3S2/c1-3-10-8(11)6-4-7(5(2)14-6)15(9,12)13/h4H,3H2,1-2H3,(H3,9,10,11,12,13)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.87971 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.319 g/mol  logS: -2.22928  SlogP: 0.77782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0313327  Sterimol/B1: 3.21775  Sterimol/B2: 3.24102  Sterimol/B3: 3.64146
  Sterimol/B4: 5.21396  Sterimol/L: 13.9187 
 
 Surface and Volume Properties
  Accessible surface: 433.026  Positive charged surface: 201.723  Negative charged surface: 231.303  Volume: 204.375
  Hydrophobic surface: 259.199  Hydrophilic surface: 173.827
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 3  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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Parent related molecule:


MMs00443991
ASINEX-ZINC06680088