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ASINEX-ZINC04427124

 MMsINC code: MMs00335326
Type: Neutral
Formula: C17H25ClN4O4S
SMILES:   Clc1ccc(S(=O)(=O)N2CCN(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)

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Potential Energy
Epot(MMFF94)=77.3888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.93 g/mol  logS: -3.07902  SlogP: 0.2871  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0329453  Sterimol/B1: 3.29095  Sterimol/B2: 3.9022  Sterimol/B3: 4.70085
  Sterimol/B4: 5.78332  Sterimol/L: 22.3957 
 
 Surface and Volume Properties
  Accessible surface: 691.738  Positive charged surface: 422.954  Negative charged surface: 268.783  Volume: 372.625
  Hydrophobic surface: 495.811  Hydrophilic surface: 195.927
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs00335327
ASINEX-ZINC04427124