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ASINEX-ZINC06681656

 MMsINC code: MMs00445127
Type: Ionized
Formula: C15H15N2O5S2-
SMILES:   s1cc(S(=O)(=O)Nc2cc(ccc2C)C(=O)[O-])cc1C(=O)NCC
InChI:   InChI=1/C15H16N2O5S2/c1-3-16-14(18)13-7-11(8-23-13)24(21,22)17-12-6-10(15(19)20)5-4-9(12)2/h4-8,17H,3H2,1-2H3,(H,16,18)(H,19,20)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.51 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.426 g/mol  logS: -3.71705  SlogP: 0.97052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.200002  Sterimol/B1: 4.43448  Sterimol/B2: 4.59053  Sterimol/B3: 4.85946
  Sterimol/B4: 6.73993  Sterimol/L: 14.8601 
 
 Surface and Volume Properties
  Accessible surface: 563.911  Positive charged surface: 265.308  Negative charged surface: 298.603  Volume: 307.625
  Hydrophobic surface: 325  Hydrophilic surface: 238.911
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs00445126
ASINEX-ZINC06681656