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ENAMINE-ZINC03256680

 MMsINC code: MMs01333901
Type: Neutral
Formula: C15H12Cl2N4OS2
SMILES:   Clc1cc(Cl)cnc1NC(=O)CSc1ncnc2sc(C)c(c12)C
InChI:   InChI=1/C15H12Cl2N4OS2/c1-7-8(2)24-15-12(7)14(19-6-20-15)23-5-11(22)21-13-10(17)3-9(16)4-18-13/h3-4,6H,5H2,1-2H3,(H,18,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.0493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.326 g/mol  logS: -6.87732  SlogP: 4.74074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00643483  Sterimol/B1: 2.51231  Sterimol/B2: 2.52417  Sterimol/B3: 2.69668
  Sterimol/B4: 7.72696  Sterimol/L: 18.5979 
 
 Surface and Volume Properties
  Accessible surface: 606.808  Positive charged surface: 298.647  Negative charged surface: 303.422  Volume: 326
  Hydrophobic surface: 466.445  Hydrophilic surface: 140.363
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.