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PUBCHEM-ZINC05882439

 MMsINC code: MMs03427047
Type: Neutral
Formula: C15H18ClN3O2S
SMILES:   Clc1cc(Sc2nc(n(C)c2C(C)C)COC(=O)N)ccc1
InChI:   InChI=1/C15H18ClN3O2S/c1-9(2)13-14(22-11-6-4-5-10(16)7-11)18-12(19(13)3)8-21-15(17)20/h4-7,9H,8H2,1-3H3,(H2,17,20)

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Potential Energy
Epot(MMFF94)=20.7198 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: 0.191595  Sterimol/B1: 2.84923  Sterimol/B2: 3.14961  Sterimol/B3: 5.29578
  Sterimol/B4: 9.97222  Sterimol/L: 12.1448 
 
 Surface and Volume Properties
  Accessible surface: 592.979  Positive charged surface: 361.501  Negative charged surface: 231.478  Volume: 307.875
  Hydrophobic surface: 411.839  Hydrophilic surface: 181.14
 
 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.