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ENAMINE-ZINC03495509

 MMsINC code: MMs01473693
Type: Neutral
Formula: C15H10ClN5OS2
SMILES:   Clc1ccc(nc1)NC(=O)CSc1n2-c3c(Sc2nn1)cccc3
InChI:   InChI=1/C15H10ClN5OS2/c16-9-5-6-12(17-7-9)18-13(22)8-23-14-19-20-15-21(14)10-3-1-2-4-11(10)24-15/h1-7H,8H2,(H,17,18,22)

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Potential Energy
Epot(MMFF94)=81.0334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.864 g/mol  logS: -6.31402  SlogP: 3.5111  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00233934  Sterimol/B1: 2.34744  Sterimol/B2: 2.4019  Sterimol/B3: 2.50511
  Sterimol/B4: 7.48944  Sterimol/L: 18.9518 
 
 Surface and Volume Properties
  Accessible surface: 585.251  Positive charged surface: 264.387  Negative charged surface: 320.864  Volume: 308.125
  Hydrophobic surface: 433.741  Hydrophilic surface: 151.51
 
 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.