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PEPTECH-ZINC02504852

 MMsINC code: MMs02616545
Type: Neutral
Formula: C6H13NO2S
SMILES:   S(CCC(N)CC(O)=O)C
InChI:   InChI=1/C6H13NO2S/c1-10-3-2-5(7)4-6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.01593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.241 g/mol  logS: -0.35331  SlogP: 0.5415  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0662768  Sterimol/B1: 2.5675  Sterimol/B2: 3.06022  Sterimol/B3: 3.24068
  Sterimol/B4: 3.33659  Sterimol/L: 13.5007 
 
 Surface and Volume Properties
  Accessible surface: 366.873  Positive charged surface: 240.207  Negative charged surface: 126.665  Volume: 155.875
  Hydrophobic surface: 191.765  Hydrophilic surface: 175.108
 
 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.