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PEPTECH-ZINC02598041

 MMsINC code: MMs02616922
Type: Neutral
Formula: C8H11NO2S
SMILES:   s1cccc1CC(N)CC(O)=O
InChI:   InChI=1/C8H11NO2S/c9-6(5-8(10)11)4-7-2-1-3-12-7/h1-3,6H,4-5,9H2,(H,10,11)/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.0599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.247 g/mol  logS: -0.7957  SlogP: 1.09257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105945  Sterimol/B1: 2.83339  Sterimol/B2: 2.92933  Sterimol/B3: 3.99987
  Sterimol/B4: 4.12403  Sterimol/L: 12.7145 
 
 Surface and Volume Properties
  Accessible surface: 377.714  Positive charged surface: 217.415  Negative charged surface: 160.299  Volume: 171.25
  Hydrophobic surface: 242.168  Hydrophilic surface: 135.546
 
 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.