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CHEMBLOCK-ZINC00051624

 MMsINC code: MMs00489331
Type: Neutral
Formula: C13H13ClN2OS
SMILES:   Clc1cc(Nc2sc(C(=O)C)c(n2)C)ccc1C
InChI:   InChI=1/C13H13ClN2OS/c1-7-4-5-10(6-11(7)14)16-13-15-8(2)12(18-13)9(3)17/h4-6H,1-3H3,(H,15,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.7979 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.779 g/mol  logS: -4.14991  SlogP: 4.35954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0252927  Sterimol/B1: 2.61773  Sterimol/B2: 3.17742  Sterimol/B3: 3.64423
  Sterimol/B4: 5.12358  Sterimol/L: 15.2879 
 
 Surface and Volume Properties
  Accessible surface: 488.2  Positive charged surface: 251.626  Negative charged surface: 236.574  Volume: 249.25
  Hydrophobic surface: 423.678  Hydrophilic surface: 64.522
 
 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.