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ENAMINE-ZINC05268622

 MMsINC code: MMs01606198
Type: Neutral
Formula: C19H15ClN4OS
SMILES:   Clc1ccc(cc1)CNC(=O)Cn1c2c(nc1-c1ncsc1)cccc2
InChI:   InChI=1/C19H15ClN4OS/c20-14-7-5-13(6-8-14)9-21-18(25)10-24-17-4-2-1-3-15(17)23-19(24)16-11-26-12-22-16/h1-8,11-12H,9-10H2,(H,21,25)

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Potential Energy
Epot(MMFF94)=52.2623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.875 g/mol  logS: -5.89744  SlogP: 4.6624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0363953  Sterimol/B1: 3.06179  Sterimol/B2: 3.08546  Sterimol/B3: 3.37181
  Sterimol/B4: 9.89102  Sterimol/L: 17.8126 
 
 Surface and Volume Properties
  Accessible surface: 634.326  Positive charged surface: 318.917  Negative charged surface: 315.409  Volume: 340.375
  Hydrophobic surface: 541.862  Hydrophilic surface: 92.464
 
 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.