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CHEMBRIDGE-ZINC04741231

MMsINC code: MMs00782066

Type: Neutral
Formula: C11H13Cl2N3OS
SMILES:   Clc1cc(Cl)ccc1NC(=S)NN1CCOCC1
InChI:   InChI=1/C11H13Cl2N3OS/c12-8-1-2-10(9(13)7-8)14-11(18)15-16-3-5-17-6-4-16/h1-2,7H,3-6H2,(H2,14,15,18)

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=83.6146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.217 g/mol  logS: -3.99619  SlogP: 2.527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.097202  Sterimol/B1: 3.25919  Sterimol/B2: 3.3841  Sterimol/B3: 4.60422
  Sterimol/B4: 5.79158  Sterimol/L: 14.8334 
 
 Surface and Volume Properties
  Accessible surface: 499.231  Positive charged surface: 264.151  Negative charged surface: 235.08  Volume: 256.875
  Hydrophobic surface: 409.391  Hydrophilic surface: 89.84
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.