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PEPTECH-ZINC02529148

 MMsINC code: MMs02616627
Type: Neutral
Formula: C7H8BrNO2S
SMILES:   Brc1sc(cc1)CC(N)C(O)=O
InChI:   InChI=1/C7H8BrNO2S/c8-6-2-1-4(12-6)3-5(9)7(10)11/h1-2,5H,3,9H2,(H,10,11)/t5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.116 g/mol  logS: -2.31543  SlogP: 1.46497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0724835  Sterimol/B1: 2.45989  Sterimol/B2: 2.75098  Sterimol/B3: 3.13582
  Sterimol/B4: 4.74076  Sterimol/L: 12.8463 
 
 Surface and Volume Properties
  Accessible surface: 388.553  Positive charged surface: 163.518  Negative charged surface: 225.036  Volume: 181.5
  Hydrophobic surface: 250.529  Hydrophilic surface: 138.024
 
 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.