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AURORAFEINCHEMIE-ZINC03956838

 MMsINC code: MMs00458574
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)=44.3921 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: 0.124673  Sterimol/B1: 2.68337  Sterimol/B2: 3.1136  Sterimol/B3: 4.02309
  Sterimol/B4: 4.40165  Sterimol/L: 11.42 
 
 Surface and Volume Properties
  Accessible surface: 350.561  Positive charged surface: 216.758  Negative charged surface: 133.803  Volume: 156.375
  Hydrophobic surface: 189.322  Hydrophilic surface: 161.239
 
 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.