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ENAMINE-ZINC03242560

 MMsINC code: MMs01325698
Type: Neutral
Formula: C18H12Cl2N4OS
SMILES:   Clc1cc(NC(=O)Nc2ccc(cc2)-c2nc3SC=Cn3c2)ccc1Cl
InChI:   InChI=1/C18H12Cl2N4OS/c19-14-6-5-13(9-15(14)20)22-17(25)21-12-3-1-11(2-4-12)16-10-24-7-8-26-18(24)23-16/h1-10H,(H2,21,22,25)

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Potential Energy
Epot(MMFF94)=93.9766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.293 g/mol  logS: -6.82963  SlogP: 6.0348  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0180404  Sterimol/B1: 2.80501  Sterimol/B2: 3.20171  Sterimol/B3: 3.32466
  Sterimol/B4: 7.3094  Sterimol/L: 20.5914 
 
 Surface and Volume Properties
  Accessible surface: 631.079  Positive charged surface: 260.456  Negative charged surface: 370.623  Volume: 338.125
  Hydrophobic surface: 526.18  Hydrophilic surface: 104.899
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.