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PUBCHEM-ZINC05882996

 MMsINC code: MMs03427239
Type: Neutral
Formula: C11H15ClN4S
SMILES:   Clc1nc(SCCCCCC)c2nc[nH]c2n1
InChI:   InChI=1/C11H15ClN4S/c1-2-3-4-5-6-17-10-8-9(14-7-13-8)15-11(12)16-10/h7H,2-6H2,1H3,(H,13,14,15,16)

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Potential Energy
Epot(MMFF94)=22.0139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.788 g/mol  logS: -6.21527  SlogP: 3.6787  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0156625  Sterimol/B1: 2.37852  Sterimol/B2: 2.38294  Sterimol/B3: 3.69374
  Sterimol/B4: 6.11674  Sterimol/L: 17.087 
 
 Surface and Volume Properties
  Accessible surface: 512.947  Positive charged surface: 332.074  Negative charged surface: 180.873  Volume: 247.5
  Hydrophobic surface: 367.381  Hydrophilic surface: 145.566
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Ions/Tautomers related molecules: no related molecules available.