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NCID-ZINC01564784

 MMsINC code: MMs02226405
Type: Neutral
Formula: C9H11NO2S
SMILES:   S(CCC(O)=O)c1ccccc1N
InChI:   InChI=1/C9H11NO2S/c10-7-3-1-2-4-8(7)13-6-5-9(11)12/h1-4H,5-6,10H2,(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.0284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.258 g/mol  logS: -2.00492  SlogP: 1.8356  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0135054  Sterimol/B1: 2.37307  Sterimol/B2: 2.37703  Sterimol/B3: 3.15409
  Sterimol/B4: 5.5109  Sterimol/L: 13.3776 
 
 Surface and Volume Properties
  Accessible surface: 398.145  Positive charged surface: 233.023  Negative charged surface: 165.123  Volume: 182.375
  Hydrophobic surface: 219.314  Hydrophilic surface: 178.831
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02226406
NCID-ZINC01564784