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CHEMSTAR-ZINC01291051

 MMsINC code: MMs01078239
Type: Neutral
Formula: C14H11Cl2N3S
SMILES:   Clc1cc(Nc2ncnc3sc(C)c(c23)C)ccc1Cl
InChI:   InChI=1/C14H11Cl2N3S/c1-7-8(2)20-14-12(7)13(17-6-18-14)19-9-3-4-10(15)11(16)5-9/h3-6H,1-2H3,(H,17,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.8557 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.235 g/mol  logS: -6.42669  SlogP: 5.35854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.032651  Sterimol/B1: 2.26814  Sterimol/B2: 2.84802  Sterimol/B3: 3.2252
  Sterimol/B4: 7.08185  Sterimol/L: 15.7765 
 
 Surface and Volume Properties
  Accessible surface: 507.173  Positive charged surface: 221.461  Negative charged surface: 280.274  Volume: 273
  Hydrophobic surface: 440.383  Hydrophilic surface: 66.79
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.