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PUBCHEM-ZINC05553079

 MMsINC code: MMs03305227
Type: Neutral
Formula: C8H12N2OS
SMILES:   S(=O)(=[NH])(C)c1ccc(cc1N)C
InChI:   InChI=1/C8H12N2OS/c1-6-3-4-8(7(9)5-6)12(2,10)11/h3-5,10H,9H2,1-2H3/t12-/m0/s1

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Potential Energy
Epot(MMFF94)=53.1473 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.263 g/mol  logS: -1.84978  SlogP: 1.04822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0612322  Sterimol/B1: 2.98356  Sterimol/B2: 3.37335  Sterimol/B3: 3.37964
  Sterimol/B4: 4.98961  Sterimol/L: 11.299 
 
 Surface and Volume Properties
  Accessible surface: 372.223  Positive charged surface: 220.162  Negative charged surface: 152.061  Volume: 171.375
  Hydrophobic surface: 252.676  Hydrophilic surface: 119.547
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.