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NCID-ZINC03874914

MMsINC code: MMs02381703

Type: Ionized
Formula: C17H21N4O8S-
SMILES:   S(Cc1ccc([N+](=O)[O-])cc1)CC(NC(=O)CCC([NH3+])C(=O)[O-])C(=O
)NCC(=O)[O-]
InChI:   InChI=1/C17H22N4O8S/c18-12(17(26)27)5-6-14(22)20-13(16(25)19-7-15(23)24)9-30-8-10-1-3-11(4-2-10)21(28)29/h1-4,12-13H,5-9,18H2,(H,19,25)(H,20,22)(H,23,24)(H,26,27)/p-1/t12-,13-/m0/s1

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Potential Energy
Epot(MMFF94)=77.0158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.441 g/mol  logS: -3.74893  SlogP: -3.4141  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.071052  Sterimol/B1: 2.45975  Sterimol/B2: 5.15978  Sterimol/B3: 5.77743
  Sterimol/B4: 9.97907  Sterimol/L: 18.3339 
 
 Surface and Volume Properties
  Accessible surface: 729.291  Positive charged surface: 381.016  Negative charged surface: 348.276  Volume: 374.875
  Hydrophobic surface: 305.57  Hydrophilic surface: 423.721
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 4  Basic groups: 1
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0

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MMs02381702
NCID-ZINC03874914