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ASINEX-ZINC03865866

 MMsINC code: MMs00290807
Type: Ionized
Formula: C11H15NO3S
SMILES:   S1(=O)(=O)CC([NH2+]Cc2ccccc2)C([O-])C1
InChI:   InChI=1/C11H14NO3S/c13-11-8-16(14,15)7-10(11)12-6-9-4-2-1-3-5-9/h1-5,10-12H,6-8H2/q-1/p+1/t10-,11+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.74564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.311 g/mol  logS: -1.22998  SlogP: -0.3875  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100592  Sterimol/B1: 3.45754  Sterimol/B2: 3.53871  Sterimol/B3: 3.78457
  Sterimol/B4: 4.16681  Sterimol/L: 13.6979 
 
 Surface and Volume Properties
  Accessible surface: 442.072  Positive charged surface: 240.26  Negative charged surface: 201.812  Volume: 218
  Hydrophobic surface: 322.828  Hydrophilic surface: 119.244
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 1  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs00290806
ASINEX-ZINC03865866