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ASINEX-ZINC06681630

 MMsINC code: MMs00445097
Type: Ionized
Formula: C7H9N2O3S2-
SMILES:   s1cc(S(=O)([O-])=[NH])cc1C(=O)NCC
InChI:   InChI=1/C7H10N2O3S2/c1-2-9-7(10)6-3-5(4-13-6)14(8,11)12/h3-4H,2H2,1H3,(H3,8,9,10,11,12)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.47656 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.292 g/mol  logS: -1.91589  SlogP: 0.4694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0380139  Sterimol/B1: 3.01456  Sterimol/B2: 3.26045  Sterimol/B3: 3.29352
  Sterimol/B4: 4.38488  Sterimol/L: 13.7391 
 
 Surface and Volume Properties
  Accessible surface: 412.453  Positive charged surface: 183.239  Negative charged surface: 229.213  Volume: 186.625
  Hydrophobic surface: 236.956  Hydrophilic surface: 175.497
 
 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:


MMs00445096
ASINEX-ZINC06681630