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NCID-ZINC05203035

 MMsINC code: MMs02448603
Type: Neutral
Formula: C11H14N4O3S
SMILES:   S=C(N\N=C/c1ncc(OC(=O)COCC)cc1)N
InChI:   InChI=1/C11H14N4O3S/c1-2-17-7-10(16)18-9-4-3-8(13-6-9)5-14-15-11(12)19/h3-6H,2,7H2,1H3,(H3,12,15,19)/b14-5-

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Potential Energy
Epot(MMFF94)=71.3629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.324 g/mol  logS: -2.28175  SlogP: 0.1906  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0376964  Sterimol/B1: 2.14536  Sterimol/B2: 4.3823  Sterimol/B3: 4.89046
  Sterimol/B4: 5.45706  Sterimol/L: 17.6207 
 
 Surface and Volume Properties
  Accessible surface: 543.099  Positive charged surface: 355.435  Negative charged surface: 187.664  Volume: 251.875
  Hydrophobic surface: 280.415  Hydrophilic surface: 262.684
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.