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SIAL-ZINC05018427

 MMsINC code: MMs03926735
Type: Neutral
Formula: C9H11NO2S
SMILES:   S(CC(N)C(O)=O)c1ccccc1
InChI:   InChI=1/C9H11NO2S/c10-8(9(11)12)6-13-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.258 g/mol  logS: -2.09348  SlogP: 1.1906  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0512875  Sterimol/B1: 2.80997  Sterimol/B2: 3.06957  Sterimol/B3: 3.24579
  Sterimol/B4: 4.47255  Sterimol/L: 12.364 
 
 Surface and Volume Properties
  Accessible surface: 400.024  Positive charged surface: 221.675  Negative charged surface: 178.349  Volume: 183.875
  Hydrophobic surface: 223.409  Hydrophilic surface: 176.615
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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: no related molecules available.