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PUBCHEM-ZINC04807639

 MMsINC code: MMs03173753
Type: Ionized
Formula: C19H26ClN4O2S+
SMILES:   Clc1ccc(cc1)C(=O)N(CC(=O)Nc1scc(n1)C)CC[NH+](CC)CC
InChI:   InChI=1/C19H25ClN4O2S/c1-4-23(5-2)10-11-24(18(26)15-6-8-16(20)9-7-15)12-17(25)22-19-21-14(3)13-27-19/h6-9,13H,4-5,10-12H2,1-3H3,(H,21,22,25)/p+1

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Potential Energy
Epot(MMFF94)=62.9215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.962 g/mol  logS: -4.46842  SlogP: 2.11052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0525384  Sterimol/B1: 2.22132  Sterimol/B2: 2.55265  Sterimol/B3: 4.36465
  Sterimol/B4: 9.31112  Sterimol/L: 18.6083 
 
 Surface and Volume Properties
  Accessible surface: 690.737  Positive charged surface: 406.513  Negative charged surface: 284.223  Volume: 391.375
  Hydrophobic surface: 543.432  Hydrophilic surface: 147.305
 
 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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MMs03173752
PUBCHEM-ZINC04807639