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NCID-ZINC05203033

 MMsINC code: MMs02448601
Type: Neutral
Formula: C11H14N4O2S
SMILES:   S=C(N\N=C/c1ncc(OC(=O)CCC)cc1)N
InChI:   InChI=1/C11H14N4O2S/c1-2-3-10(16)17-9-5-4-8(13-7-9)6-14-15-11(12)18/h4-7H,2-3H2,1H3,(H3,12,15,18)/b14-6-

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Potential Energy
Epot(MMFF94)=55.4105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.325 g/mol  logS: -2.53625  SlogP: 0.9542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0283791  Sterimol/B1: 2.5326  Sterimol/B2: 3.36805  Sterimol/B3: 4.72381
  Sterimol/B4: 5.61192  Sterimol/L: 16.5587 
 
 Surface and Volume Properties
  Accessible surface: 511.956  Positive charged surface: 324.284  Negative charged surface: 187.671  Volume: 243.5
  Hydrophobic surface: 262.778  Hydrophilic surface: 249.178
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.