MMsINC Database Search


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MMsINC code: MMs01978183

Type: Neutral
Formula: C₁₈H₂₂N₂O₂S

SMILES:

S(=O)(=O)(NC1CCCCC1Nc1ccccc1)c1ccccc1

InChI:

InChI=1/C18H22N2O2S/c21-23(22,16-11-5-2-6-12-16)20-18-14-8-7-13-17(18)19-15-9-3-1-4-10-15/h1-6,9-12,17-20H,7-8,13-14H2/t17-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.5965 kcal/mol

Physical Properties
Molecular Weight: 330.452 g/mol	logS: -3.76958	SlogP: 3.3882	Reactive groups: 0

Topological Properties
Globularity: 0.0911672	Sterimol/B1: 2.99842	Sterimol/B2: 3.97277	Sterimol/B3: 4.18108
Sterimol/B4: 6.42209	Sterimol/L: 16.6366

Surface and Volume Properties
Accessible surface: 565.244	Positive charged surface: 322.125	Negative charged surface: 243.119	Volume: 317.25
Hydrophobic surface: 483.808	Hydrophilic surface: 81.436

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

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.