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PEPTECH-ZINC02385905

 MMsINC code: MMs02616368
Type: Neutral
Formula: C8H11NO2S
SMILES:   s1cc(cc1)CC(N)CC(O)=O
InChI:   InChI=1/C8H11NO2S/c9-7(4-8(10)11)3-6-1-2-12-5-6/h1-2,5,7H,3-4,9H2,(H,10,11)/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.0996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.247 g/mol  logS: -0.64278  SlogP: 1.09257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121506  Sterimol/B1: 2.48705  Sterimol/B2: 3.19159  Sterimol/B3: 3.37686
  Sterimol/B4: 4.74463  Sterimol/L: 12.448 
 
 Surface and Volume Properties
  Accessible surface: 375.296  Positive charged surface: 207.013  Negative charged surface: 168.282  Volume: 170.75
  Hydrophobic surface: 240.046  Hydrophilic surface: 135.25
 
 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.