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LOPAC-ZINC03873049

 MMsINC code: MMs02125993
Type: Neutral
Formula: C6H13N3O2S
SMILES:   S\C(=N\CCCC(N)C(O)=O)\N
InChI:   InChI=1/C6H13N3O2S/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m1/s1

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Potential Energy
Epot(MMFF94)=15.1539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.255 g/mol  logS: -1.09903  SlogP: -0.577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0687474  Sterimol/B1: 2.98235  Sterimol/B2: 3.04404  Sterimol/B3: 3.41186
  Sterimol/B4: 4.30266  Sterimol/L: 13.2014 
 
 Surface and Volume Properties
  Accessible surface: 402.956  Positive charged surface: 254.63  Negative charged surface: 148.326  Volume: 174.25
  Hydrophobic surface: 126.2  Hydrophilic surface: 276.756
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.