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PUBCHEM-ZINC05631250

 MMsINC code: MMs03329269
Type: Neutral
Formula: C11H11ClN4S
SMILES:   Clc1cc2[nH]nc(NC(=S)NCC=C)c2cc1
InChI:   InChI=1/C11H11ClN4S/c1-2-5-13-11(17)14-10-8-4-3-7(12)6-9(8)15-16-10/h2-4,6H,1,5H2,(H3,13,14,15,16,17)

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Potential Energy
Epot(MMFF94)=51.5676 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.756 g/mol  logS: -4.46933  SlogP: 2.6887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0134057  Sterimol/B1: 2.2546  Sterimol/B2: 3.21894  Sterimol/B3: 3.73579
  Sterimol/B4: 4.90551  Sterimol/L: 17.0277 
 
 Surface and Volume Properties
  Accessible surface: 484.23  Positive charged surface: 233.775  Negative charged surface: 244.475  Volume: 234.875
  Hydrophobic surface: 278.783  Hydrophilic surface: 205.447
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.