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CHEMSTAR-ZINC04066584

 MMsINC code: MMs01095188
Type: Ionized
Formula: C17H17N4O7S2-
SMILES:   s1cc(cc1N)/C(=N/OC)/C(=O)NC1C2SCC(COC(=O)C)=C(N2C1=O)C(=O)[O
-]
InChI:   InChI=1/C17H18N4O7S2/c1-7(22)28-4-9-6-30-16-12(15(24)21(16)13(9)17(25)26)19-14(23)11(20-27-2)8-3-10(18)29-5-8/h3,5,12,16H,4,6,18H2,1-2H3,(H,19,23)(H,25,26)/p-1/b20-11+/t12-,16+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.6356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.476 g/mol  logS: -4.26545  SlogP: -1.3522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0964679  Sterimol/B1: 2.10016  Sterimol/B2: 5.03  Sterimol/B3: 5.20363
  Sterimol/B4: 7.83372  Sterimol/L: 19.808 
 
 Surface and Volume Properties
  Accessible surface: 713.974  Positive charged surface: 364.723  Negative charged surface: 320.328  Volume: 376.625
  Hydrophobic surface: 380.949  Hydrophilic surface: 333.025
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 2  Basic groups: 0
  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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Parent related molecule:


MMs01095187
CHEMSTAR-ZINC04066584