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CHEMBRIDGE-ZINC02415476

 MMsINC code: MMs00708874
Type: Neutral
Formula: C17H20ClN5O2S
SMILES:   Clc1cc(OC)c(NC(=S)N2CCN(CC2)c2ncccn2)cc1OC
InChI:   InChI=1/C17H20ClN5O2S/c1-24-14-11-13(15(25-2)10-12(14)18)21-17(26)23-8-6-22(7-9-23)16-19-4-3-5-20-16/h3-5,10-11H,6-9H2,1-2H3,(H,21,26)

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Potential Energy
Epot(MMFF94)=163.599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.899 g/mol  logS: -4.98602  SlogP: 2.6662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0513983  Sterimol/B1: 2.47592  Sterimol/B2: 2.53168  Sterimol/B3: 4.87846
  Sterimol/B4: 9.68445  Sterimol/L: 18.6878 
 
 Surface and Volume Properties
  Accessible surface: 637.262  Positive charged surface: 473.317  Negative charged surface: 163.945  Volume: 348.625
  Hydrophobic surface: 544.075  Hydrophilic surface: 93.187
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.