MMsINC Database Search


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MMsINC code: MMs01028671

Type: Neutral
Formula: C₁₈H₂₄N₂O₂S

SMILES:

S1N(CCCC(=O)NC2CCC(CC2)C)C(=O)c2c1cccc2

InChI:

InChI=1/C18H24N2O2S/c1-13-8-10-14(11-9-13)19-17(21)7-4-12-20-18(22)15-5-2-3-6-16(15)23-20/h2-3,5-6,13-14H,4,7-12H2,1H3,(H,19,21)/t13-,14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.7707 kcal/mol

Physical Properties
Molecular Weight: 332.468 g/mol	logS: -4.9498	SlogP: 3.6246	Reactive groups: 0

Topological Properties
Globularity: 0.0506638	Sterimol/B1: 2.48463	Sterimol/B2: 2.73619	Sterimol/B3: 5.0924
Sterimol/B4: 5.43504	Sterimol/L: 19.3273

Surface and Volume Properties
Accessible surface: 605.483	Positive charged surface: 394.99	Negative charged surface: 210.493	Volume: 324.25
Hydrophobic surface: 516.391	Hydrophilic surface: 89.092

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.