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NCID-ZINC01588763

 MMsINC code: MMs02244211
Type: Neutral
Formula: C11H11Cl2N3OS
SMILES:   Clc1cc(OC=2NC(S)=NC(N=2)(C)C)cc(Cl)c1
InChI:   InChI=1/C11H11Cl2N3OS/c1-11(2)15-9(14-10(18)16-11)17-8-4-6(12)3-7(13)5-8/h3-5H,1-2H3,(H2,14,15,16,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-1.3254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.201 g/mol  logS: -5.52133  SlogP: 3.3533  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.208464  Sterimol/B1: 2.81298  Sterimol/B2: 2.96994  Sterimol/B3: 5.89664
  Sterimol/B4: 6.20904  Sterimol/L: 13.3356 
 
 Surface and Volume Properties
  Accessible surface: 504.512  Positive charged surface: 214.408  Negative charged surface: 290.104  Volume: 252
  Hydrophobic surface: 353.391  Hydrophilic surface: 151.121
 
 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.