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OAKWOOD-ZINC02537688

 MMsINC code: MMs02545420
Type: Neutral
Formula: C14H14N2O2S
SMILES:   SC1=N\C(=C\c2ccc(OC)cc2)\C(=O)N1C1CC1
InChI:   InChI=1/C14H14N2O2S/c1-18-11-6-2-9(3-7-11)8-12-13(17)16(10-4-5-10)14(19)15-12/h2-3,6-8,10H,4-5H2,1H3,(H,15,19)/b12-8+

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Potential Energy
Epot(MMFF94)=83.0615 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.344 g/mol  logS: -4.27449  SlogP: 2.3265  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0636018  Sterimol/B1: 2.55031  Sterimol/B2: 3.13432  Sterimol/B3: 3.89607
  Sterimol/B4: 6.65239  Sterimol/L: 14.5712 
 
 Surface and Volume Properties
  Accessible surface: 501.46  Positive charged surface: 307.941  Negative charged surface: 193.519  Volume: 258.125
  Hydrophobic surface: 359.989  Hydrophilic surface: 141.471
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.