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CHEMDIV-ZINC06720474

 MMsINC code: MMs00999767
Type: Neutral
Formula: C18H18ClN3O2S
SMILES:   Clc1cc(Nc2ncnc3sc4CCCCc4c23)c(OC)cc1OC
InChI:   InChI=1/C18H18ClN3O2S/c1-23-13-8-14(24-2)12(7-11(13)19)22-17-16-10-5-3-4-6-15(10)25-18(16)21-9-20-17/h7-9H,3-6H2,1-2H3,(H,20,21,22)

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Potential Energy
Epot(MMFF94)=106.17 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.88 g/mol  logS: -6.40811  SlogP: 4.98424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0293814  Sterimol/B1: 2.30245  Sterimol/B2: 2.36548  Sterimol/B3: 3.96148
  Sterimol/B4: 9.17023  Sterimol/L: 16.5362 
 
 Surface and Volume Properties
  Accessible surface: 599.837  Positive charged surface: 411.084  Negative charged surface: 183.333  Volume: 330.875
  Hydrophobic surface: 523.217  Hydrophilic surface: 76.62
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.