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CHEMDIV-ZINC06803318

 MMsINC code: MMs01030467
Type: Neutral
Formula: C16H16N2O2S
SMILES:   s1cccc1CNCc1c2c(n(C)c1C(O)=O)cccc2
InChI:   InChI=1/C16H16N2O2S/c1-18-14-7-3-2-6-12(14)13(15(18)16(19)20)10-17-9-11-5-4-8-21-11/h2-8,17H,9-10H2,1H3,(H,19,20)

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Potential Energy
Epot(MMFF94)=34.334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.382 g/mol  logS: -3.00618  SlogP: 4.1198  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10658  Sterimol/B1: 2.73387  Sterimol/B2: 3.93304  Sterimol/B3: 4.5366
  Sterimol/B4: 7.63275  Sterimol/L: 14.0255 
 
 Surface and Volume Properties
  Accessible surface: 537.182  Positive charged surface: 314.897  Negative charged surface: 217.814  Volume: 281.375
  Hydrophobic surface: 432.657  Hydrophilic surface: 104.525
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.