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CHEMBLOCK-ZINC01421771

 MMsINC code: MMs00518767
Type: Neutral
Formula: C14H9Cl2N3S
SMILES:   Clc1c(Nc2scc(n2)-c2ccncc2)cccc1Cl
InChI:   InChI=1/C14H9Cl2N3S/c15-10-2-1-3-11(13(10)16)18-14-19-12(8-20-14)9-4-6-17-7-5-9/h1-8H,(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.2559 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.219 g/mol  logS: -5.08219  SlogP: 5.2555  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.01444  Sterimol/B1: 2.11145  Sterimol/B2: 2.54125  Sterimol/B3: 3.51938
  Sterimol/B4: 6.26258  Sterimol/L: 16.2852 
 
 Surface and Volume Properties
  Accessible surface: 513.736  Positive charged surface: 244.244  Negative charged surface: 269.492  Volume: 267.875
  Hydrophobic surface: 463.132  Hydrophilic surface: 50.604
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.