MMsINC Database Search


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MMsINC code: MMs01325648

Type: Neutral
Formula: C₁₈H₂₄N₂O₂S

SMILES:

S(=O)(=O)(N1CCCCC1)c1cc(-n2c(ccc2C)C)c(cc1)C

InChI:

InChI=1/C18H24N2O2S/c1-14-7-10-17(23(21,22)19-11-5-4-6-12-19)13-18(14)20-15(2)8-9-16(20)3/h7-10,13H,4-6,11-12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1893 kcal/mol

Physical Properties
Molecular Weight: 332.468 g/mol	logS: -3.00093	SlogP: 3.57716	Reactive groups: 0

Topological Properties
Globularity: 0.146236	Sterimol/B1: 2.81368	Sterimol/B2: 3.14181	Sterimol/B3: 5.99321
Sterimol/B4: 6.47849	Sterimol/L: 14.7474

Surface and Volume Properties
Accessible surface: 571.185	Positive charged surface: 363.201	Negative charged surface: 207.984	Volume: 326.5
Hydrophobic surface: 512.631	Hydrophilic surface: 58.554

Pharmacophoric Properties
Hydrogen bond donors: 0	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.