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ENAMINE-ZINC06626449

 MMsINC code: MMs01687528
Type: Neutral
Formula: C17H25N3O4S
SMILES:   S(=O)(=O)(N1CCN(CC1)C(=O)C)c1cc(ccc1)C(=O)NCC(C)C
InChI:   InChI=1/C17H25N3O4S/c1-13(2)12-18-17(22)15-5-4-6-16(11-15)25(23,24)20-9-7-19(8-10-20)14(3)21/h4-6,11,13H,7-10,12H2,1-3H3,(H,18,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.9895 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.47 g/mol  logS: -2.3981  SlogP: 0.9252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0521486  Sterimol/B1: 3.90671  Sterimol/B2: 4.38328  Sterimol/B3: 4.80769
  Sterimol/B4: 5.26245  Sterimol/L: 19.1269 
 
 Surface and Volume Properties
  Accessible surface: 624.548  Positive charged surface: 401.946  Negative charged surface: 222.603  Volume: 343.375
  Hydrophobic surface: 454.051  Hydrophilic surface: 170.497
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.