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ASINEX-ZINC02350671

 MMsINC code: MMs00269860
Type: Ionized
Formula: C12H20N3O3S-
SMILES:   S=C(NC1CCCCC1)NC(CCC(=O)N)C(=O)[O-]
InChI:   InChI=1/C12H21N3O3S/c13-10(16)7-6-9(11(17)18)15-12(19)14-8-4-2-1-3-5-8/h8-9H,1-7H2,(H2,13,16)(H,17,18)(H2,14,15,19)/p-1/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=7.88753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.376 g/mol  logS: -2.91065  SlogP: -0.8328  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0593865  Sterimol/B1: 2.69467  Sterimol/B2: 4.38913  Sterimol/B3: 5.01278
  Sterimol/B4: 6.06729  Sterimol/L: 14.1228 
 
 Surface and Volume Properties
  Accessible surface: 525.927  Positive charged surface: 341.563  Negative charged surface: 184.364  Volume: 269.5
  Hydrophobic surface: 260.999  Hydrophilic surface: 264.928
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs00269859
ASINEX-ZINC02350671