MMsINC Database Search


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MMsINC code: MMs01577290

Type: Neutral
Formula: C₁₆H₂₀N₂O₂S

SMILES:

S(=O)(=O)(N1CCN(CC1)CC)c1cc2c(cc1)cccc2

InChI:

InChI=1/C16H20N2O2S/c1-2-17-9-11-18(12-10-17)21(19,20)16-8-7-14-5-3-4-6-15(14)13-16/h3-8,13H,2,9-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6989 kcal/mol

Physical Properties
Molecular Weight: 304.414 g/mol	logS: -3.55026	SlogP: 2.166	Reactive groups: 0

Topological Properties
Globularity: 0.0778261	Sterimol/B1: 2.47089	Sterimol/B2: 3.95271	Sterimol/B3: 4.52231
Sterimol/B4: 5.86802	Sterimol/L: 16.6768

Surface and Volume Properties
Accessible surface: 525.198	Positive charged surface: 334.776	Negative charged surface: 181.105	Volume: 287.75
Hydrophobic surface: 447.014	Hydrophilic surface: 78.184

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

MMs01577291
ENAMINE-ZINC05027829