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ASINEX-ZINC06681574

 MMsINC code: MMs00445037
Type: Ionized
Formula: C12H15N2O5S2-
SMILES:   s1cc(S(=O)(=O)N2CCC(CC2)C(=O)[O-])cc1C(=O)NC
InChI:   InChI=1/C12H16N2O5S2/c1-13-11(15)10-6-9(7-20-10)21(18,19)14-4-2-8(3-5-14)12(16)17/h6-8H,2-5H2,1H3,(H,13,15)(H,16,17)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.67358 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.393 g/mol  logS: -1.81639  SlogP: -0.7417  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0943382  Sterimol/B1: 2.78197  Sterimol/B2: 3.50481  Sterimol/B3: 5.17397
  Sterimol/B4: 6.13929  Sterimol/L: 16.205 
 
 Surface and Volume Properties
  Accessible surface: 516.348  Positive charged surface: 291.667  Negative charged surface: 224.681  Volume: 271
  Hydrophobic surface: 317.116  Hydrophilic surface: 199.232
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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:


MMs00445036
ASINEX-ZINC06681574