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PUBCHEM-ZINC05856573

 MMsINC code: MMs03419971
Type: Neutral
Formula: C11H15N3O5S
SMILES:   S1CC(OC1COCO)N1C=CC(=NC1=O)NC(=O)C
InChI:   InChI=1/C11H15N3O5S/c1-7(16)12-8-2-3-14(11(17)13-8)9-5-20-10(19-9)4-18-6-15/h2-3,9-10,15H,4-6H2,1H3,(H,12,13,16,17)/t9-,10+/m1/s1

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Potential Energy
Epot(MMFF94)=47.5577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.323 g/mol  logS: -1.48692  SlogP: -0.1477  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0550109  Sterimol/B1: 2.88707  Sterimol/B2: 3.23463  Sterimol/B3: 3.65734
  Sterimol/B4: 6.69597  Sterimol/L: 14.6552 
 
 Surface and Volume Properties
  Accessible surface: 519.913  Positive charged surface: 353.345  Negative charged surface: 166.567  Volume: 256.875
  Hydrophobic surface: 306.318  Hydrophilic surface: 213.595
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.