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ENAMINE-ZINC07141145

 MMsINC code: MMs01722793
Type: Neutral
Formula: C17H14Cl2N4OS
SMILES:   Clc1cc(Cl)ccc1-c1nnc(S)n1\N=C(\CC)/c1ccc(O)cc1
InChI:   InChI=1/C17H14Cl2N4OS/c1-2-15(10-3-6-12(24)7-4-10)22-23-16(20-21-17(23)25)13-8-5-11(18)9-14(13)19/h3-9,24H,2H2,1H3,(H,21,25)/b22-15+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.298 g/mol  logS: -7.80447  SlogP: 4.9086  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.236748  Sterimol/B1: 2.49448  Sterimol/B2: 5.99381  Sterimol/B3: 6.28576
  Sterimol/B4: 6.6789  Sterimol/L: 14.1539 
 
 Surface and Volume Properties
  Accessible surface: 588.373  Positive charged surface: 248.564  Negative charged surface: 339.809  Volume: 334.625
  Hydrophobic surface: 432.663  Hydrophilic surface: 155.71
 
 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.