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NCID-ZINC01564880

 MMsINC code: MMs02226487
Type: Neutral
Formula: C11H11N3O3S2
SMILES:   s1cc(nc1-c1nc(sc1)CCNC(=O)C)C(O)=O
InChI:   InChI=1/C11H11N3O3S2/c1-6(15)12-3-2-9-13-7(4-18-9)10-14-8(5-19-10)11(16)17/h4-5H,2-3H2,1H3,(H,12,15)(H,16,17)

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Potential Energy
Epot(MMFF94)=36.0231 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.359 g/mol  logS: -1.9477  SlogP: 1.64337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0313183  Sterimol/B1: 3.28072  Sterimol/B2: 3.43007  Sterimol/B3: 3.63169
  Sterimol/B4: 5.62402  Sterimol/L: 17.383 
 
 Surface and Volume Properties
  Accessible surface: 525.372  Positive charged surface: 277.026  Negative charged surface: 248.347  Volume: 249.125
  Hydrophobic surface: 336.806  Hydrophilic surface: 188.566
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02226488
NCID-ZINC01564880