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MAYBRIDGE-ZINC04114052

 MMsINC code: MMs02162480
Type: Neutral
Formula: C12H11Cl2N3OS
SMILES:   Clc1cc(NC(=O)CSc2nccn2C)cc(Cl)c1
InChI:   InChI=1/C12H11Cl2N3OS/c1-17-3-2-15-12(17)19-7-11(18)16-10-5-8(13)4-9(14)6-10/h2-6H,7H2,1H3,(H,16,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.5533 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.212 g/mol  logS: -4.97126  SlogP: 3.8169  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.017011  Sterimol/B1: 2.72015  Sterimol/B2: 3.26451  Sterimol/B3: 3.33036
  Sterimol/B4: 5.99579  Sterimol/L: 16.7181 
 
 Surface and Volume Properties
  Accessible surface: 534.317  Positive charged surface: 281.007  Negative charged surface: 253.31  Volume: 265.875
  Hydrophobic surface: 427.318  Hydrophilic surface: 106.999
 
 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.