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IFLAB-ZINC04275535

 MMsINC code: MMs02034290
Type: Neutral
Formula: C16H11Cl2N3OS
SMILES:   Clc1c(NC(=O)CSc2nc3c(nc2)cccc3)cccc1Cl
InChI:   InChI=1/C16H11Cl2N3OS/c17-10-4-3-7-13(16(10)18)20-14(22)9-23-15-8-19-11-5-1-2-6-12(11)21-15/h1-8H,9H2,(H,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.773 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.256 g/mol  logS: -5.48175  SlogP: 4.6674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.010134  Sterimol/B1: 2.53688  Sterimol/B2: 3.19703  Sterimol/B3: 3.92303
  Sterimol/B4: 5.87777  Sterimol/L: 18.2614 
 
 Surface and Volume Properties
  Accessible surface: 576.481  Positive charged surface: 271.428  Negative charged surface: 305.053  Volume: 305.375
  Hydrophobic surface: 469.461  Hydrophilic surface: 107.02
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.