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IBS-ZINC04907768

 MMsINC code: MMs01907331
Type: Neutral
Formula: C18H16ClN3O2S
SMILES:   Clc1ccccc1CC1S\C(\NC1=O)=N\N=C\c1ccc(OC)cc1
InChI:   InChI=1/C18H16ClN3O2S/c1-24-14-8-6-12(7-9-14)11-20-22-18-21-17(23)16(25-18)10-13-4-2-3-5-15(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)=103.898 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: 0.0107256  Sterimol/B1: 2.91134  Sterimol/B2: 3.03301  Sterimol/B3: 3.28824
  Sterimol/B4: 6.24859  Sterimol/L: 20.5453 
 
 Surface and Volume Properties
  Accessible surface: 621.159  Positive charged surface: 349.697  Negative charged surface: 271.462  Volume: 329.625
  Hydrophobic surface: 479.683  Hydrophilic surface: 141.476
 
 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.