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PUBCHEM-ZINC02779572

 MMsINC code: MMs02923671
Type: Neutral
Formula: C16H18ClN5O2S
SMILES:   Clc1c(n(nc1C(=O)NN1C(=Nc2sc(cc2C1=O)CCC)C)C)C
InChI:   InChI=1/C16H18ClN5O2S/c1-5-6-10-7-11-15(25-10)18-9(3)22(16(11)24)20-14(23)13-12(17)8(2)21(4)19-13/h7H,5-6H2,1-4H3,(H,20,23)

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Potential Energy
Epot(MMFF94)=67.6739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.872 g/mol  logS: -4.67125  SlogP: 3.60579  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.040843  Sterimol/B1: 2.75801  Sterimol/B2: 3.98619  Sterimol/B3: 4.02933
  Sterimol/B4: 7.23306  Sterimol/L: 19.0292 
 
 Surface and Volume Properties
  Accessible surface: 637.309  Positive charged surface: 371.932  Negative charged surface: 265.377  Volume: 333.25
  Hydrophobic surface: 502.312  Hydrophilic surface: 134.997
 
 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.