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CHEMBRIDGE-ZINC04888920

 MMsINC code: MMs00808733
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-/m0/s1

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Potential Energy
Epot(MMFF94)=76.4727 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: 0.0142324  Sterimol/B1: 2.47309  Sterimol/B2: 3.27456  Sterimol/B3: 3.78184
  Sterimol/B4: 5.79806  Sterimol/L: 21.0958 
 
 Surface and Volume Properties
  Accessible surface: 618.651  Positive charged surface: 351.114  Negative charged surface: 267.538  Volume: 335.5
  Hydrophobic surface: 479.293  Hydrophilic surface: 139.358
 
 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.