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ENAMINE-ZINC03287091

 MMsINC code: MMs01351037
Type: Neutral
Formula: C14H12ClN3OS
SMILES:   Clc1cc(OC)c(Nc2ncnc3sccc23)cc1C
InChI:   InChI=1/C14H12ClN3OS/c1-8-5-11(12(19-2)6-10(8)15)18-13-9-3-4-20-14(9)17-7-16-13/h3-7H,1-2H3,(H,16,17,18)

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Potential Energy
Epot(MMFF94)=77.9135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.789 g/mol  logS: -5.42939  SlogP: 4.40532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0353528  Sterimol/B1: 1.9761  Sterimol/B2: 2.13765  Sterimol/B3: 3.42719
  Sterimol/B4: 8.84753  Sterimol/L: 14.8251 
 
 Surface and Volume Properties
  Accessible surface: 507.847  Positive charged surface: 279.601  Negative charged surface: 222.837  Volume: 268.625
  Hydrophobic surface: 427.282  Hydrophilic surface: 80.565
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.