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MDPI-ZINC00338487

 MMsINC code: MMs02175616
Type: Neutral
Formula: C9H6ClN3OS
SMILES:   Clc1ncccc1C(=O)Nc1sccn1
InChI:   InChI=1/C9H6ClN3OS/c10-7-6(2-1-3-11-7)8(14)13-9-12-4-5-15-9/h1-5H,(H,12,13,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.2353 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 239.686 g/mol  logS: -2.61365  SlogP: 2.4438  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.30714e-07  Sterimol/B1: 2.17733  Sterimol/B2: 2.19267  Sterimol/B3: 2.47623
  Sterimol/B4: 6.21773  Sterimol/L: 13.7057 
 
 Surface and Volume Properties
  Accessible surface: 403.739  Positive charged surface: 205.047  Negative charged surface: 198.692  Volume: 194.5
  Hydrophobic surface: 321.934  Hydrophilic surface: 81.805
 
 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: 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.