MMsINC Database Search


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MMsINC code: MMs01136951

Type: Neutral
Formula: C₂₀H₁₉NO₂S₂

SMILES:

s1c2c(cc1)C(N(S(=O)(=O)c1ccccc1)CC2)c1ccc(cc1)C

InChI:

InChI=1/C20H19NO2S2/c1-15-7-9-16(10-8-15)20-18-12-14-24-19(18)11-13-21(20)25(22,23)17-5-3-2-4-6-17/h2-10,12,14,20H,11,13H2,1H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9647 kcal/mol

Physical Properties
Molecular Weight: 369.509 g/mol	logS: -5.2987	SlogP: 4.48839	Reactive groups: 0

Topological Properties
Globularity: 0.171495	Sterimol/B1: 3.72985	Sterimol/B2: 3.85607	Sterimol/B3: 5.36081
Sterimol/B4: 7.33815	Sterimol/L: 15.9173

Surface and Volume Properties
Accessible surface: 579.96	Positive charged surface: 293.831	Negative charged surface: 286.129	Volume: 340.25
Hydrophobic surface: 529.484	Hydrophilic surface: 50.476

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.