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ACROSORGANICS-ZINC01540711

 MMsINC code: MMs00009107
Type: Neutral
Formula: C6H13N3O2S
SMILES:   S=C(NCCCC(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-/m0/s1

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Potential Energy
Epot(MMFF94)=6.98174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.255 g/mol  logS: -0.83613  SlogP: -0.9883  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.058929  Sterimol/B1: 2.62111  Sterimol/B2: 3.42136  Sterimol/B3: 3.56257
  Sterimol/B4: 4.53792  Sterimol/L: 13.2384 
 
 Surface and Volume Properties
  Accessible surface: 395.427  Positive charged surface: 250.183  Negative charged surface: 145.244  Volume: 173.625
  Hydrophobic surface: 96.5867  Hydrophilic surface: 298.8403
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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.