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IBS-ZINC02427786

 MMsINC code: MMs01860723
Type: Ionized
Formula: C14H14N3O3S-
SMILES:   S(\C(=C/c1ccccc1OCC)\C(=O)[O-])c1nc([nH]n1)C
InChI:   InChI=1/C14H15N3O3S/c1-3-20-11-7-5-4-6-10(11)8-12(13(18)19)21-14-15-9(2)16-17-14/h4-8H,3H2,1-2H3,(H,18,19)(H,15,16,17)/p-1/b12-8-

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Potential Energy
Epot(MMFF94)=58.3274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.35 g/mol  logS: -4.57196  SlogP: 1.39492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14999  Sterimol/B1: 2.40578  Sterimol/B2: 3.94518  Sterimol/B3: 4.80212
  Sterimol/B4: 8.6804  Sterimol/L: 14.1974 
 
 Surface and Volume Properties
  Accessible surface: 543.694  Positive charged surface: 314.678  Negative charged surface: 229.016  Volume: 276.75
  Hydrophobic surface: 382.267  Hydrophilic surface: 161.427
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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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MMs01860722
IBS-ZINC02427786