MMsINC Database Search


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MMsINC code: MMs02174990

Type: Neutral
Formula: C₁₆H₂₀N₂O₂S₂

SMILES:

s1cccc1S(=O)(=O)NC1CCN(CC1)Cc1ccccc1

InChI:

InChI=1/C16H20N2O2S2/c19-22(20,16-7-4-12-21-16)17-15-8-10-18(11-9-15)13-14-5-2-1-3-6-14/h1-7,12,15,17H,8-11,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.5466 kcal/mol

Physical Properties
Molecular Weight: 336.48 g/mol	logS: -3.40604	SlogP: 2.9574	Reactive groups: 0

Topological Properties
Globularity: 0.103577	Sterimol/B1: 2.94085	Sterimol/B2: 3.30578	Sterimol/B3: 4.49886
Sterimol/B4: 7.21895	Sterimol/L: 14.0316

Surface and Volume Properties
Accessible surface: 559.16	Positive charged surface: 312.824	Negative charged surface: 246.335	Volume: 308.25
Hydrophobic surface: 470.063	Hydrophilic surface: 89.097

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs02174991
MAYBRIDGE-ZINC04395054