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ASINEX-ZINC00239044

 MMsINC code: MMs00096609
Type: Neutral
Formula: C12H11Cl2N3S
SMILES:   Clc1cc(Cl)ccc1C1=NNC(=S)N1CC(C)=C
InChI:   InChI=1/C12H11Cl2N3S/c1-7(2)6-17-11(15-16-12(17)18)9-4-3-8(13)5-10(9)14/h3-5H,1,6H2,2H3,(H,16,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.6649 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.213 g/mol  logS: -5.04423  SlogP: 3.4212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.205689  Sterimol/B1: 2.82042  Sterimol/B2: 3.36769  Sterimol/B3: 4.99223
  Sterimol/B4: 6.57431  Sterimol/L: 13.5643 
 
 Surface and Volume Properties
  Accessible surface: 463.448  Positive charged surface: 173.151  Negative charged surface: 290.297  Volume: 256.125
  Hydrophobic surface: 306.529  Hydrophilic surface: 156.919
 
 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.