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COMGENEX-ZINC00961703

 MMsINC code: MMs01128102
Type: Neutral
Formula: C18H23N3O3S
SMILES:   s1cc(nc1CN(C(C)C)C(=O)Nc1cccc(C)c1C)C(OC)=O
InChI:   InChI=1/C18H23N3O3S/c1-11(2)21(9-16-19-15(10-25-16)17(22)24-5)18(23)20-14-8-6-7-12(3)13(14)4/h6-8,10-11H,9H2,1-5H3,(H,20,23)

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Potential Energy
Epot(MMFF94)=85.2265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.466 g/mol  logS: -3.61501  SlogP: 4.25544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0861645  Sterimol/B1: 2.97824  Sterimol/B2: 5.10361  Sterimol/B3: 5.2982
  Sterimol/B4: 5.45632  Sterimol/L: 17.9115 
 
 Surface and Volume Properties
  Accessible surface: 619.67  Positive charged surface: 391.781  Negative charged surface: 227.889  Volume: 342.5
  Hydrophobic surface: 516.641  Hydrophilic surface: 103.029
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.