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IFLAB-ZINC04275759

 MMsINC code: MMs02034424
Type: Neutral
Formula: C10H14N2O2S
SMILES:   s1ccc(C(=O)N)c1NC(=O)C(C)(C)C
InChI:   InChI=1/C10H14N2O2S/c1-10(2,3)9(14)12-8-6(7(11)13)4-5-15-8/h4-5H,1-3H3,(H2,11,13)(H,12,14)

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Potential Energy
Epot(MMFF94)=34.6002 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.3 g/mol  logS: -2.41677  SlogP: 1.8316  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0793961  Sterimol/B1: 3.62402  Sterimol/B2: 3.62429  Sterimol/B3: 3.63926
  Sterimol/B4: 5.15377  Sterimol/L: 12.1161 
 
 Surface and Volume Properties
  Accessible surface: 423.027  Positive charged surface: 241.755  Negative charged surface: 181.271  Volume: 212.125
  Hydrophobic surface: 256.249  Hydrophilic surface: 166.778
 
 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.