MMsINC Database Search


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MMsINC code: MMs01658816

Type: Neutral
Formula: C₂₀H₁₆N₂O₂S

SMILES:

S(=O)(=O)(n1c2c(nc1-c1ccccc1)cccc2)c1ccc(cc1)C

InChI:

InChI=1/C20H16N2O2S/c1-15-11-13-17(14-12-15)25(23,24)22-19-10-6-5-9-18(19)21-20(22)16-7-3-2-4-8-16/h2-14H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.639 kcal/mol

Physical Properties
Molecular Weight: 348.426 g/mol	logS: -6.90512	SlogP: 4.24872	Reactive groups: 0

Topological Properties
Globularity: 0.0979884	Sterimol/B1: 2.35958	Sterimol/B2: 3.44971	Sterimol/B3: 5.56658
Sterimol/B4: 9.31076	Sterimol/L: 14.3898

Surface and Volume Properties
Accessible surface: 560.36	Positive charged surface: 274.319	Negative charged surface: 286.041	Volume: 319
Hydrophobic surface: 492.115	Hydrophilic surface: 68.245

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.