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IFLAB-ZINC04275757

 MMsINC code: MMs02034422
Type: Neutral
Formula: C8H10N2O2S
SMILES:   s1ccc(C(=O)N)c1NC(=O)CC
InChI:   InChI=1/C8H10N2O2S/c1-2-6(11)10-8-5(7(9)12)3-4-13-8/h3-4H,2H2,1H3,(H2,9,12)(H,10,11)

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Potential Energy
Epot(MMFF94)=21.5088 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.246 g/mol  logS: -2.01323  SlogP: 1.1955  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0153061  Sterimol/B1: 2.37479  Sterimol/B2: 2.37605  Sterimol/B3: 4.09244
  Sterimol/B4: 4.63746  Sterimol/L: 12.1619 
 
 Surface and Volume Properties
  Accessible surface: 382.458  Positive charged surface: 222.411  Negative charged surface: 160.047  Volume: 176.5
  Hydrophobic surface: 229.356  Hydrophilic surface: 153.102
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.