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IFLAB-ZINC04275756

 MMsINC code: MMs02034421
Type: Neutral
Formula: C9H10N2O2S
SMILES:   s1ccc(C(=O)N)c1NC(=O)C1CC1
InChI:   InChI=1/C9H10N2O2S/c10-7(12)6-3-4-14-9(6)11-8(13)5-1-2-5/h3-5H,1-2H2,(H2,10,12)(H,11,13)

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Potential Energy
Epot(MMFF94)=31.7806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.257 g/mol  logS: -2.11296  SlogP: 1.1955  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0329617  Sterimol/B1: 2.5757  Sterimol/B2: 3.15004  Sterimol/B3: 3.61434
  Sterimol/B4: 5.13934  Sterimol/L: 12.1003 
 
 Surface and Volume Properties
  Accessible surface: 403.879  Positive charged surface: 219.785  Negative charged surface: 184.095  Volume: 188.375
  Hydrophobic surface: 230.786  Hydrophilic surface: 173.093
 
 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.