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PUBCHEM-ZINC04679058

 MMsINC code: MMs03154194
Type: Neutral
Formula: C13H15ClN4S
SMILES:   Clc1ccc(NC(=S)NCCCn2ccnc2)cc1
InChI:   InChI=1/C13H15ClN4S/c14-11-2-4-12(5-3-11)17-13(19)16-6-1-8-18-9-7-15-10-18/h2-5,7,9-10H,1,6,8H2,(H2,16,17,19)

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Potential Energy
Epot(MMFF94)=58.8096 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.81 g/mol  logS: -3.87346  SlogP: 3.1796  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0325102  Sterimol/B1: 2.74413  Sterimol/B2: 2.90044  Sterimol/B3: 3.86817
  Sterimol/B4: 4.84026  Sterimol/L: 18.912 
 
 Surface and Volume Properties
  Accessible surface: 540.077  Positive charged surface: 324.281  Negative charged surface: 215.796  Volume: 270.875
  Hydrophobic surface: 413.223  Hydrophilic surface: 126.854
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.