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ENAMINE-ZINC01980772

 MMsINC code: MMs01247038
Type: Neutral
Formula: C19H21N3O2S
SMILES:   s1c2N=CN(CC(=O)N(CC)CC)C(=O)c2c(-c2ccccc2)c1C
InChI:   InChI=1/C19H21N3O2S/c1-4-21(5-2)15(23)11-22-12-20-18-17(19(22)24)16(13(3)25-18)14-9-7-6-8-10-14/h6-10,12H,4-5,11H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.8573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.462 g/mol  logS: -5.40752  SlogP: 3.70752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111755  Sterimol/B1: 2.38985  Sterimol/B2: 3.47531  Sterimol/B3: 5.30551
  Sterimol/B4: 7.88727  Sterimol/L: 15.1212 
 
 Surface and Volume Properties
  Accessible surface: 607.355  Positive charged surface: 374.31  Negative charged surface: 233.045  Volume: 342.875
  Hydrophobic surface: 486.324  Hydrophilic surface: 121.031
 
 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.