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ENAMINE-ZINC03330310

 MMsINC code: MMs01376257
Type: Neutral
Formula: C13H9Cl2N3S
SMILES:   Clc1cc(Cl)ccc1CNc1ncnc2sccc12
InChI:   InChI=1/C13H9Cl2N3S/c14-9-2-1-8(11(15)5-9)6-16-12-10-3-4-19-13(10)18-7-17-12/h1-5,7H,6H2,(H,16,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.2923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.208 g/mol  logS: -5.89687  SlogP: 4.8766  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0880045  Sterimol/B1: 2.37904  Sterimol/B2: 4.64494  Sterimol/B3: 5.0983
  Sterimol/B4: 5.76572  Sterimol/L: 15.4369 
 
 Surface and Volume Properties
  Accessible surface: 499.055  Positive charged surface: 206.517  Negative charged surface: 287.264  Volume: 258.5
  Hydrophobic surface: 415.434  Hydrophilic surface: 83.621
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.