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CHEMDIV-ZINC00219144

 MMsINC code: MMs00842790
Type: Neutral
Formula: C13H18N2O2S
SMILES:   s1cccc1CNC(=O)C1N(C(C)C)C(=O)CC1
InChI:   InChI=1/C13H18N2O2S/c1-9(2)15-11(5-6-12(15)16)13(17)14-8-10-4-3-7-18-10/h3-4,7,9,11H,5-6,8H2,1-2H3,(H,14,17)/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=34.8767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.365 g/mol  logS: -2.29121  SlogP: 2.0301  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0852091  Sterimol/B1: 2.44913  Sterimol/B2: 3.29138  Sterimol/B3: 4.64018
  Sterimol/B4: 5.63623  Sterimol/L: 14.8884 
 
 Surface and Volume Properties
  Accessible surface: 500.301  Positive charged surface: 297.723  Negative charged surface: 202.578  Volume: 257.625
  Hydrophobic surface: 398.674  Hydrophilic surface: 101.627
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.