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PUBCHEM-ZINC00216555

 MMsINC code: MMs02640957
Type: Ionized
Formula: C14H15N2O4S2-
SMILES:   s1c2c(cc(S(=O)(=O)N3CCCCC3)cc2)c(N)c1C(=O)[O-]
InChI:   InChI=1/C14H16N2O4S2/c15-12-10-8-9(4-5-11(10)21-13(12)14(17)18)22(19,20)16-6-2-1-3-7-16/h4-5,8H,1-3,6-7,15H2,(H,17,18)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.3615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.416 g/mol  logS: -3.65667  SlogP: 1.0216  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123627  Sterimol/B1: 2.64466  Sterimol/B2: 4.04082  Sterimol/B3: 4.46197
  Sterimol/B4: 6.61811  Sterimol/L: 14.7724 
 
 Surface and Volume Properties
  Accessible surface: 514.92  Positive charged surface: 275.638  Negative charged surface: 233.873  Volume: 281.375
  Hydrophobic surface: 320.759  Hydrophilic surface: 194.161
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs02640956
PUBCHEM-ZINC00216555