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PUBCHEM-ZINC06186195

 MMsINC code: MMs03587295
Type: Neutral
Formula: C13H16ClN3O3S
SMILES:   Clc1ccc(SCC(NC(=O)C)C(=O)NCC(=O)N)cc1
InChI:   InChI=1/C13H16ClN3O3S/c1-8(18)17-11(13(20)16-6-12(15)19)7-21-10-4-2-9(14)3-5-10/h2-5,11H,6-7H2,1H3,(H2,15,19)(H,16,20)(H,17,18)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=70.0206 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.808 g/mol  logS: -3.77163  SlogP: 0.5383  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0843034  Sterimol/B1: 2.06817  Sterimol/B2: 2.74627  Sterimol/B3: 4.23444
  Sterimol/B4: 9.52484  Sterimol/L: 15.8295 
 
 Surface and Volume Properties
  Accessible surface: 573.175  Positive charged surface: 311.437  Negative charged surface: 261.738  Volume: 285.25
  Hydrophobic surface: 358.283  Hydrophilic surface: 214.892
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.