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PUBCHEM-ZINC06625046

 MMsINC code: MMs03827364
Type: Neutral
Formula: C15H16ClN3OS
SMILES:   Clc1cc(NC(=S)NCCc2ncccc2)c(OC)cc1
InChI:   InChI=1/C15H16ClN3OS/c1-20-14-6-5-11(16)10-13(14)19-15(21)18-9-7-12-4-2-3-8-17-12/h2-6,8,10H,7,9H2,1H3,(H2,18,19,21)

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Potential Energy
Epot(MMFF94)=88.501 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.832 g/mol  logS: -4.15365  SlogP: 3.27267  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.025845  Sterimol/B1: 2.56087  Sterimol/B2: 2.84179  Sterimol/B3: 3.78721
  Sterimol/B4: 8.59018  Sterimol/L: 16.7887 
 
 Surface and Volume Properties
  Accessible surface: 574.485  Positive charged surface: 352.991  Negative charged surface: 221.494  Volume: 294.75
  Hydrophobic surface: 473.49  Hydrophilic surface: 100.995
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.