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CHEMBRIDGE-ZINC04888919

 MMsINC code: MMs00808732
Type: Neutral
Formula: C18H16ClN3O2S
SMILES:   Clc1ccccc1\C=N\N=C\1/SC(Cc2ccc(OC)cc2)C(=O)N/1
InChI:   InChI=1/C18H16ClN3O2S/c1-24-14-8-6-12(7-9-14)10-16-17(23)21-18(25-16)22-20-11-13-4-2-3-5-15(13)19/h2-9,11,16H,10H2,1H3,(H,21,22,23)/b20-11+/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=76.6654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.864 g/mol  logS: -6.06305  SlogP: 3.51277  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0124977  Sterimol/B1: 2.07929  Sterimol/B2: 2.85153  Sterimol/B3: 3.10329
  Sterimol/B4: 7.40615  Sterimol/L: 20.3641 
 
 Surface and Volume Properties
  Accessible surface: 619.443  Positive charged surface: 352.232  Negative charged surface: 267.211  Volume: 332
  Hydrophobic surface: 479.061  Hydrophilic surface: 140.382
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.