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ENAMINE-ZINC03399290

 MMsINC code: MMs01419054
Type: Neutral
Formula: C13H13ClN2OS
SMILES:   ClCC(=O)Nc1sc(cn1)Cc1cc(ccc1)C
InChI:   InChI=1/C13H13ClN2OS/c1-9-3-2-4-10(5-9)6-11-8-15-13(18-11)16-12(17)7-14/h2-5,8H,6-7H2,1H3,(H,15,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.8141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.779 g/mol  logS: -4.25339  SlogP: 3.21959  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.10434  Sterimol/B1: 2.22375  Sterimol/B2: 3.32271  Sterimol/B3: 4.38497
  Sterimol/B4: 6.2478  Sterimol/L: 15.6065 
 
 Surface and Volume Properties
  Accessible surface: 512.846  Positive charged surface: 283.047  Negative charged surface: 229.798  Volume: 254.375
  Hydrophobic surface: 370.418  Hydrophilic surface: 142.428
 
 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.