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CHEMBLOCK-ZINC01425441

 MMsINC code: MMs00520641
Type: Neutral
Formula: C18H12ClN3OS2
SMILES:   Clc1ccc(cc1)-c1nc(sc1)SCc1onc(n1)-c1ccccc1
InChI:   InChI=1/C18H12ClN3OS2/c19-14-8-6-12(7-9-14)15-10-24-18(20-15)25-11-16-21-17(22-23-16)13-4-2-1-3-5-13/h1-10H,11H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.1082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.899 g/mol  logS: -8.57387  SlogP: 6.0722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0299072  Sterimol/B1: 3.22925  Sterimol/B2: 3.30221  Sterimol/B3: 4.21259
  Sterimol/B4: 5.4329  Sterimol/L: 21.9118 
 
 Surface and Volume Properties
  Accessible surface: 630.61  Positive charged surface: 256.209  Negative charged surface: 374.401  Volume: 331.75
  Hydrophobic surface: 519.283  Hydrophilic surface: 111.327
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.