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ASINEX-ZINC00121527

 MMsINC code: MMs00078377
Type: Ionized
Formula: C11H12NO3S-
SMILES:   s1c2c(CCCC2)c(C(=O)[O-])c1NC(=O)C
InChI:   InChI=1/C11H13NO3S/c1-6(13)12-10-9(11(14)15)7-4-2-3-5-8(7)16-10/h2-5H2,1H3,(H,12,13)(H,14,15)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.3158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.287 g/mol  logS: -2.878  SlogP: 0.94874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0325044  Sterimol/B1: 2.90353  Sterimol/B2: 2.94018  Sterimol/B3: 3.6985
  Sterimol/B4: 5.41788  Sterimol/L: 13.147 
 
 Surface and Volume Properties
  Accessible surface: 423.53  Positive charged surface: 259.545  Negative charged surface: 163.985  Volume: 210.625
  Hydrophobic surface: 302.526  Hydrophilic surface: 121.004
 
 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:


MMs00078376
ASINEX-ZINC00121527