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IBS-ZINC01836728

 MMsINC code: MMs01778551
Type: Neutral
Formula: C23H17Cl3N4OS
SMILES:   Clc1c(cccc1Cl)\C=N\NC(=O)CSc1nc2c(n1Cc1ccccc1Cl)cccc2
InChI:   InChI=1/C23H17Cl3N4OS/c24-17-8-2-1-6-16(17)13-30-20-11-4-3-10-19(20)28-23(30)32-14-21(31)29-27-12-15-7-5-9-18(25)22(15)26/h1-12H,13-14H2,(H,29,31)/b27-12+

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Potential Energy
Epot(MMFF94)=129.143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 503.841 g/mol  logS: -9.47221  SlogP: 6.5536  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0278679  Sterimol/B1: 2.51108  Sterimol/B2: 2.86157  Sterimol/B3: 4.54062
  Sterimol/B4: 9.80472  Sterimol/L: 20.4239 
 
 Surface and Volume Properties
  Accessible surface: 739.026  Positive charged surface: 364.153  Negative charged surface: 374.873  Volume: 426.625
  Hydrophobic surface: 619.538  Hydrophilic surface: 119.488
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.