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ASINEX-ZINC00559560

 MMsINC code: MMs00139583
Type: Ionized
Formula: C14H16NO2S-
SMILES:   s1cccc1-c1n(CCC)c(cc1)CCC(=O)[O-]
InChI:   InChI=1/C14H17NO2S/c1-2-9-15-11(6-8-14(16)17)5-7-12(15)13-4-3-10-18-13/h3-5,7,10H,2,6,8-9H2,1H3,(H,16,17)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.6142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.353 g/mol  logS: -2.59498  SlogP: 2.57547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10617  Sterimol/B1: 2.11914  Sterimol/B2: 3.51602  Sterimol/B3: 3.6424
  Sterimol/B4: 8.1455  Sterimol/L: 14.2003 
 
 Surface and Volume Properties
  Accessible surface: 488.636  Positive charged surface: 258.594  Negative charged surface: 230.043  Volume: 259.375
  Hydrophobic surface: 368.1  Hydrophilic surface: 120.536
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs00139582
ASINEX-ZINC00559560