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IBS-ZINC05248925

 MMsINC code: MMs01934751
Type: Ionized
Formula: C14H20N3O5S-
SMILES:   S(CCC(N\C=C\1/C(=O)N(CCCC)C(=O)NC/1=O)C(=O)[O-])C
InChI:   InChI=1/C14H21N3O5S/c1-3-4-6-17-12(19)9(11(18)16-14(17)22)8-15-10(13(20)21)5-7-23-2/h8,10,15H,3-7H2,1-2H3,(H,20,21)(H,16,18,22)/p-1/b9-8+/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=8.82045 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.396 g/mol  logS: -2.96504  SlogP: -0.79  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0606174  Sterimol/B1: 3.06574  Sterimol/B2: 3.65429  Sterimol/B3: 4.47579
  Sterimol/B4: 6.95976  Sterimol/L: 15.8535 
 
 Surface and Volume Properties
  Accessible surface: 606.935  Positive charged surface: 360.33  Negative charged surface: 246.605  Volume: 310.125
  Hydrophobic surface: 319.52  Hydrophilic surface: 287.415
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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:


MMs01934748
IBS-ZINC05248925