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PUBCHEM-ZINC05489372

 MMsINC code: MMs03284475
Type: Tautomer
Formula: C12H11ClN4S
SMILES:   Clc1ncc(cc1)C\N=C(/SCC)\C(C#N)C#N
InChI:   InChI=1/C12H11ClN4S/c1-2-18-12(10(5-14)6-15)17-8-9-3-4-11(13)16-7-9/h3-4,7,10H,2,8H2,1H3/b17-12-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.767 g/mol  logS: -3.45824  SlogP: 3.31637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135092  Sterimol/B1: 2.32744  Sterimol/B2: 3.65807  Sterimol/B3: 5.1283
  Sterimol/B4: 8.01665  Sterimol/L: 14.133 
 
 Surface and Volume Properties
  Accessible surface: 510.15  Positive charged surface: 241.869  Negative charged surface: 268.281  Volume: 251.375
  Hydrophobic surface: 291.191  Hydrophilic surface: 218.959
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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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Parent related molecule:


MMs03284474
PUBCHEM-ZINC05489372