MMsINC Database Search


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MMsINC code: MMs01028640

Type: Neutral
Formula: C₁₈H₂₄N₂O₂S

SMILES:

S1N(CCCC(=O)NC2CCCCCC2)C(=O)c2c1cccc2

InChI:

InChI=1/C18H24N2O2S/c21-17(19-14-8-3-1-2-4-9-14)12-7-13-20-18(22)15-10-5-6-11-16(15)23-20/h5-6,10-11,14H,1-4,7-9,12-13H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.937 kcal/mol

Physical Properties
Molecular Weight: 332.468 g/mol	logS: -4.9498	SlogP: 3.7687	Reactive groups: 0

Topological Properties
Globularity: 0.0535165	Sterimol/B1: 2.79443	Sterimol/B2: 3.23752	Sterimol/B3: 5.14714
Sterimol/B4: 5.20855	Sterimol/L: 19.0362

Surface and Volume Properties
Accessible surface: 607.921	Positive charged surface: 399.206	Negative charged surface: 208.715	Volume: 324.875
Hydrophobic surface: 533.595	Hydrophilic surface: 74.326

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.