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CHEMDIV-ZINC03864748

 MMsINC code: MMs00916902
Type: Ionized
Formula: C16H16NO4S-
SMILES:   S(=O)(=O)(N1CCCCC1C(=O)[O-])c1cc2c(cc1)cccc2
InChI:   InChI=1/C16H17NO4S/c18-16(19)15-7-3-4-10-17(15)22(20,21)14-9-8-12-5-1-2-6-13(12)11-14/h1-2,5-6,8-9,11,15H,3-4,7,10H2,(H,18,19)/p-1/t15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.6977 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.373 g/mol  logS: -4.18676  SlogP: 1.1329  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.203577  Sterimol/B1: 3.43282  Sterimol/B2: 4.60063  Sterimol/B3: 4.61247
  Sterimol/B4: 5.65857  Sterimol/L: 13.4071 
 
 Surface and Volume Properties
  Accessible surface: 489.505  Positive charged surface: 255.959  Negative charged surface: 225.577  Volume: 284.625
  Hydrophobic surface: 365.39  Hydrophilic surface: 124.115
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs00916901
CHEMDIV-ZINC03864748