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ASINEX-ZINC04427124

 MMsINC code: MMs00335327
Type: Ionized
Formula: C17H26ClN4O4S+
SMILES:   Clc1ccc(S(=O)(=O)N2CC[NH+](CC2)CCNC(=O)C(=O)NC(C)C)cc1
InChI:   InChI=1/C17H25ClN4O4S/c1-13(2)20-17(24)16(23)19-7-8-21-9-11-22(12-10-21)27(25,26)15-5-3-14(18)4-6-15/h3-6,13H,7-12H2,1-2H3,(H,19,23)(H,20,24)/p+1

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Potential Energy
Epot(MMFF94)=64.4694 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.938 g/mol  logS: -3.05463  SlogP: -1.13  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0499652  Sterimol/B1: 3.45536  Sterimol/B2: 3.92056  Sterimol/B3: 4.19797
  Sterimol/B4: 6.22531  Sterimol/L: 21.3203 
 
 Surface and Volume Properties
  Accessible surface: 694.042  Positive charged surface: 428.743  Negative charged surface: 265.299  Volume: 376.875
  Hydrophobic surface: 474.484  Hydrophilic surface: 219.558
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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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MMs00335326
ASINEX-ZINC04427124