MMsINC Database Search


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MMsINC code: MMs02278504

Type: Neutral
Formula: C₁₆H₂₀N₂OS

SMILES:

S(=O)(c1ccc(N(C)C)cc1)c1ccc(N(C)C)cc1

InChI:

InChI=1/C16H20N2OS/c1-17(2)13-5-9-15(10-6-13)20(19)16-11-7-14(8-12-16)18(3)4/h5-12H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.192 kcal/mol

Physical Properties
Molecular Weight: 288.415 g/mol	logS: -3.35373	SlogP: 2.9853	Reactive groups: 0

Topological Properties
Globularity: 0.123684	Sterimol/B1: 2.42744	Sterimol/B2: 4.28775	Sterimol/B3: 4.33298
Sterimol/B4: 6.30976	Sterimol/L: 15.5541

Surface and Volume Properties
Accessible surface: 542.234	Positive charged surface: 416.272	Negative charged surface: 125.961	Volume: 291
Hydrophobic surface: 495.058	Hydrophilic surface: 47.176

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.