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PUBCHEM-ZINC05852513

 MMsINC code: MMs03417633
Type: Neutral
Formula: C12H12ClN3S
SMILES:   Clc1ccc(cc1)C1=NN=C(SC1)NCC=C
InChI:   InChI=1/C12H12ClN3S/c1-2-7-14-12-16-15-11(8-17-12)9-3-5-10(13)6-4-9/h2-6H,1,7-8H2,(H,14,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.9718 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.768 g/mol  logS: -4.59102  SlogP: 2.9225  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0133814  Sterimol/B1: 2.80724  Sterimol/B2: 3.14693  Sterimol/B3: 3.39949
  Sterimol/B4: 5.08389  Sterimol/L: 17.578 
 
 Surface and Volume Properties
  Accessible surface: 493.64  Positive charged surface: 238.683  Negative charged surface: 254.957  Volume: 242
  Hydrophobic surface: 335.719  Hydrophilic surface: 157.921
 
 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.