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ENAMINE-ZINC05934096

 MMsINC code: MMs01645465
Type: Neutral
Formula: C17H23N3O4S
SMILES:   S(=O)(=O)(N(CC)CC)c1ccc(nc1)Nc1ccc(OC)cc1OC
InChI:   InChI=1/C17H23N3O4S/c1-5-20(6-2)25(21,22)14-8-10-17(18-12-14)19-15-9-7-13(23-3)11-16(15)24-4/h7-12H,5-6H2,1-4H3,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.5275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.454 g/mol  logS: -2.72706  SlogP: 2.8729  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0748453  Sterimol/B1: 2.20124  Sterimol/B2: 3.92297  Sterimol/B3: 6.09225
  Sterimol/B4: 6.74522  Sterimol/L: 16.951 
 
 Surface and Volume Properties
  Accessible surface: 623.162  Positive charged surface: 441.859  Negative charged surface: 181.302  Volume: 340.5
  Hydrophobic surface: 484.215  Hydrophilic surface: 138.947
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.