MMsINC Database Search


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MMsINC code: MMs02147074

Type: Neutral
Formula: C₁₈H₂₄N₂O₂S

SMILES:

S(=O)(=O)(N(CC)C1CCCCC1)c1c2c(ccc1)c(N)ccc2

InChI:

InChI=1/C18H24N2O2S/c1-2-20(14-8-4-3-5-9-14)23(21,22)18-13-7-10-15-16(18)11-6-12-17(15)19/h6-7,10-14H,2-5,8-9,19H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4716 kcal/mol

Physical Properties
Molecular Weight: 332.468 g/mol	logS: -4.69555	SlogP: 3.7653	Reactive groups: 0

Topological Properties
Globularity: 0.203652	Sterimol/B1: 2.35689	Sterimol/B2: 4.39942	Sterimol/B3: 4.42829
Sterimol/B4: 7.4385	Sterimol/L: 13.9763

Surface and Volume Properties
Accessible surface: 533.27	Positive charged surface: 337.053	Negative charged surface: 190.257	Volume: 318.5
Hydrophobic surface: 413.42	Hydrophilic surface: 119.85

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.