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PUBCHEM-ZINC04504804

 MMsINC code: MMs03126449
Type: Ionized
Formula: C17H21Cl2N4O2S+
SMILES:   Clc1cc(cc(Cl)c1)C(=O)N(CCC[NH+](C)C)CC(=O)Nc1sccn1
InChI:   InChI=1/C17H20Cl2N4O2S/c1-22(2)5-3-6-23(11-15(24)21-17-20-4-7-26-17)16(25)12-8-13(18)10-14(19)9-12/h4,7-10H,3,5-6,11H2,1-2H3,(H,20,21,24)/p+1

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Potential Energy
Epot(MMFF94)=43.3949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.353 g/mol  logS: -4.43667  SlogP: 2.0654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0879943  Sterimol/B1: 2.68677  Sterimol/B2: 4.73447  Sterimol/B3: 5.64182
  Sterimol/B4: 8.53499  Sterimol/L: 15.7882 
 
 Surface and Volume Properties
  Accessible surface: 676.71  Positive charged surface: 392.167  Negative charged surface: 284.544  Volume: 369.875
  Hydrophobic surface: 525.329  Hydrophilic surface: 151.381
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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MMs03126448
PUBCHEM-ZINC04504804