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AURORAFEINCHEMIE-ZINC03956837

 MMsINC code: MMs00458573
Type: Neutral
Formula: C6H10N2O3S
SMILES:   S1(=O)(=NC(=O)C(NC=O)CC1)C
InChI:   InChI=1/C6H10N2O3S/c1-12(11)3-2-5(7-4-9)6(10)8-12/h4-5H,2-3H2,1H3,(H,7,9)/t5-,12-/m1/s1

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Potential Energy
Epot(MMFF94)=46.556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.223 g/mol  logS: -0.44915  SlogP: -0.7658  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.249739  Sterimol/B1: 2.16096  Sterimol/B2: 2.6414  Sterimol/B3: 4.15501
  Sterimol/B4: 4.75213  Sterimol/L: 10.3181 
 
 Surface and Volume Properties
  Accessible surface: 348.621  Positive charged surface: 212.004  Negative charged surface: 136.617  Volume: 156.5
  Hydrophobic surface: 190.142  Hydrophilic surface: 158.479
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 1  Basic groups: 0
  Chiral centers: 2
 
 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.