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NCID-ZINC04775695

 MMsINC code: MMs02404219
Type: Neutral
Formula: C12H11N3O3S
SMILES:   SCC(NC(=O)c1nc2c(nc1)cccc2)C(O)=O
InChI:   InChI=1/C12H11N3O3S/c16-11(15-10(6-19)12(17)18)9-5-13-7-3-1-2-4-8(7)14-9/h1-5,10,19H,6H2,(H,15,16)(H,17,18)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=92.604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.304 g/mol  logS: -1.96743  SlogP: 0.7426  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0540671  Sterimol/B1: 3.04986  Sterimol/B2: 3.39113  Sterimol/B3: 3.75132
  Sterimol/B4: 4.79426  Sterimol/L: 14.5736 
 
 Surface and Volume Properties
  Accessible surface: 478  Positive charged surface: 285.502  Negative charged surface: 192.497  Volume: 237
  Hydrophobic surface: 278.739  Hydrophilic surface: 199.261
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02404220
NCID-ZINC04775695