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ENAMINE-ZINC03357039

 MMsINC code: MMs01393396
Type: Neutral
Formula: C13H13ClN2OS
SMILES:   ClC(C(=O)Nc1sc(cn1)Cc1ccccc1)C
InChI:   InChI=1/C13H13ClN2OS/c1-9(14)12(17)16-13-15-8-11(18-13)7-10-5-3-2-4-6-10/h2-6,8-9H,7H2,1H3,(H,15,16,17)/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.3154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.779 g/mol  logS: -4.10668  SlogP: 3.71957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0799352  Sterimol/B1: 3.58577  Sterimol/B2: 3.60477  Sterimol/B3: 4.17569
  Sterimol/B4: 4.24477  Sterimol/L: 15.667 
 
 Surface and Volume Properties
  Accessible surface: 506.657  Positive charged surface: 273.562  Negative charged surface: 233.095  Volume: 254.375
  Hydrophobic surface: 359.275  Hydrophilic surface: 147.382
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.