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ENAMINE-ZINC01922723

 MMsINC code: MMs01245760
Type: Neutral
Formula: C16H14Cl2N4S
SMILES:   Clc1cccc(Cl)c1Cn1c(nnc1SCc1ccccc1)N
InChI:   InChI=1/C16H14Cl2N4S/c17-13-7-4-8-14(18)12(13)9-22-15(19)20-21-16(22)23-10-11-5-2-1-3-6-11/h1-8H,9-10H2,(H2,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.5595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.288 g/mol  logS: -6.82753  SlogP: 5.0405  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0723753  Sterimol/B1: 3.33183  Sterimol/B2: 3.54279  Sterimol/B3: 4.8539
  Sterimol/B4: 5.6494  Sterimol/L: 15.2285 
 
 Surface and Volume Properties
  Accessible surface: 550.492  Positive charged surface: 283.25  Negative charged surface: 267.241  Volume: 313.125
  Hydrophobic surface: 423.058  Hydrophilic surface: 127.434
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.