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PUBCHEM-ZINC05882380

 MMsINC code: MMs03427034
Type: Neutral
Formula: C15H18ClN3O2S
SMILES:   Clc1cc(Sc2n(C)c(nc2C(C)C)COC(=O)N)ccc1
InChI:   InChI=1/C15H18ClN3O2S/c1-9(2)13-14(22-11-6-4-5-10(16)7-11)19(3)12(18-13)8-21-15(17)20/h4-7,9H,8H2,1-3H3,(H2,17,20)

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Potential Energy
Epot(MMFF94)=30.5182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.847 g/mol  logS: -4.65161  SlogP: 4.569  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.212285  Sterimol/B1: 2.41066  Sterimol/B2: 3.73915  Sterimol/B3: 4.23262
  Sterimol/B4: 9.8519  Sterimol/L: 13.876 
 
 Surface and Volume Properties
  Accessible surface: 571.828  Positive charged surface: 332.358  Negative charged surface: 239.47  Volume: 309.875
  Hydrophobic surface: 400.308  Hydrophilic surface: 171.52
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.