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NANOSIN-ZINC02473741

 MMsINC code: MMs02202248
Type: Ionized
Formula: C13H16NO3S-
SMILES:   s1c2CCCC(=O)Nc2cc1CCCCC(=O)[O-]
InChI:   InChI=1/C13H17NO3S/c15-12-6-3-5-11-10(14-12)8-9(18-11)4-1-2-7-13(16)17/h8H,1-7H2,(H,14,15)(H,16,17)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.2472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.341 g/mol  logS: -2.3909  SlogP: 1.48554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0557037  Sterimol/B1: 2.87912  Sterimol/B2: 3.25433  Sterimol/B3: 3.97111
  Sterimol/B4: 5.0522  Sterimol/L: 16.4307 
 
 Surface and Volume Properties
  Accessible surface: 497.33  Positive charged surface: 307.184  Negative charged surface: 190.146  Volume: 247
  Hydrophobic surface: 331.119  Hydrophilic surface: 166.211
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs02202247
NANOSIN-ZINC02473741