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PUBCHEM-ZINC06528328

 MMsINC code: MMs03784141
Type: Neutral
Formula: C14H17N5O3S
SMILES:   s1c2cc(ccc2nc1C(=O)C(N)CCCN=C(N)N)C(O)=O
InChI:   InChI=1/C14H17N5O3S/c15-8(2-1-5-18-14(16)17)11(20)12-19-9-4-3-7(13(21)22)6-10(9)23-12/h3-4,6,8H,1-2,5,15H2,(H,21,22)(H4,16,17,18)/t8-/m1/s1

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Potential Energy
Epot(MMFF94)=34.4826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.388 g/mol  logS: -2.59156  SlogP: 0.5581  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0368244  Sterimol/B1: 2.33821  Sterimol/B2: 3.51642  Sterimol/B3: 3.79402
  Sterimol/B4: 7.32819  Sterimol/L: 17.1619 
 
 Surface and Volume Properties
  Accessible surface: 584.18  Positive charged surface: 375.34  Negative charged surface: 208.839  Volume: 293.875
  Hydrophobic surface: 243.838  Hydrophilic surface: 340.342
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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: no related molecules available.