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ENAMINE-ZINC04206625

 MMsINC code: MMs01534357
Type: Neutral
Formula: C8H8ClNO2S
SMILES:   ClCC(=O)c1sc(cc1)CC(=O)N
InChI:   InChI=1/C8H8ClNO2S/c9-4-6(11)7-2-1-5(13-7)3-8(10)12/h1-2H,3-4H2,(H2,10,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.9566 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.676 g/mol  logS: -2.72825  SlogP: 1.19737  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0601828  Sterimol/B1: 2.48483  Sterimol/B2: 2.87175  Sterimol/B3: 3.39708
  Sterimol/B4: 4.87884  Sterimol/L: 13.6306 
 
 Surface and Volume Properties
  Accessible surface: 396.943  Positive charged surface: 194.122  Negative charged surface: 202.821  Volume: 180
  Hydrophobic surface: 184.911  Hydrophilic surface: 212.032
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.