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NCID-ZINC01588759

 MMsINC code: MMs02244207
Type: Neutral
Formula: C12H13Cl2N3OS
SMILES:   Clc1cc(OC=2NC(SC)=NC(N=2)(C)C)cc(Cl)c1
InChI:   InChI=1/C12H13Cl2N3OS/c1-12(2)16-10(15-11(17-12)19-3)18-9-5-7(13)4-8(14)6-9/h4-6H,1-3H3,(H,15,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-4.90734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.228 g/mol  logS: -5.52475  SlogP: 3.7865  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148388  Sterimol/B1: 2.30952  Sterimol/B2: 3.09397  Sterimol/B3: 5.33032
  Sterimol/B4: 6.51358  Sterimol/L: 14.9526 
 
 Surface and Volume Properties
  Accessible surface: 529.569  Positive charged surface: 242.287  Negative charged surface: 287.282  Volume: 269.625
  Hydrophobic surface: 402.906  Hydrophilic surface: 126.663
 
 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.