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MAYBRIDGE-ZINC01047239

 MMsINC code: MMs02156851
Type: Neutral
Formula: C15H10Cl3N3S
SMILES:   Clc1cc(cc(Cl)c1)-c1nc(SCc2ccc(Cl)cc2)[nH]n1
InChI:   InChI=1/C15H10Cl3N3S/c16-11-3-1-9(2-4-11)8-22-15-19-14(20-21-15)10-5-12(17)7-13(18)6-10/h1-7H,8H2,(H,19,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.4328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.691 g/mol  logS: -8.26295  SlogP: 5.9906  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0433267  Sterimol/B1: 2.42153  Sterimol/B2: 4.81608  Sterimol/B3: 5.41477
  Sterimol/B4: 5.54503  Sterimol/L: 19.3234 
 
 Surface and Volume Properties
  Accessible surface: 591.945  Positive charged surface: 220.484  Negative charged surface: 371.461  Volume: 304
  Hydrophobic surface: 472.927  Hydrophilic surface: 119.018
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.