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CHEMBRIDGE-ZINC01177638

 MMsINC code: MMs00680975
Type: Neutral
Formula: C20H20ClN3O2S
SMILES:   Clc1cc(ccc1)CC1S\C(\NC1=O)=N\N=C\c1ccc(OC(C)C)cc1
InChI:   InChI=1/C20H20ClN3O2S/c1-13(2)26-17-8-6-14(7-9-17)12-22-24-20-23-19(25)18(27-20)11-15-4-3-5-16(21)10-15/h3-10,12-13,18H,11H2,1-2H3,(H,23,24,25)/b22-12+/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.3875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.918 g/mol  logS: -6.71747  SlogP: 4.29137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0160132  Sterimol/B1: 2.11571  Sterimol/B2: 3.88609  Sterimol/B3: 4.59293
  Sterimol/B4: 5.12828  Sterimol/L: 23.1837 
 
 Surface and Volume Properties
  Accessible surface: 691.184  Positive charged surface: 369.049  Negative charged surface: 322.135  Volume: 368.5
  Hydrophobic surface: 501.547  Hydrophilic surface: 189.637
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.