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NCID-ZINC01726533

 MMsINC code: MMs02350245
Type: Neutral
Formula: C10H14N2O3S
SMILES:   S(=O)(=O)(CC(=O)NCC)c1ccc(N)cc1
InChI:   InChI=1/C10H14N2O3S/c1-2-12-10(13)7-16(14,15)9-5-3-8(11)4-6-9/h3-6H,2,7,11H2,1H3,(H,12,13)

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Potential Energy
Epot(MMFF94)=25.8726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.299 g/mol  logS: -1.74623  SlogP: 0.1786  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0688179  Sterimol/B1: 2.10548  Sterimol/B2: 3.61244  Sterimol/B3: 3.64598
  Sterimol/B4: 4.99058  Sterimol/L: 15.7766 
 
 Surface and Volume Properties
  Accessible surface: 462.317  Positive charged surface: 286.913  Negative charged surface: 175.404  Volume: 216.625
  Hydrophobic surface: 275.711  Hydrophilic surface: 186.606
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.