MMsINC Database Search


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MMsINC code: MMs00325856

Type: Neutral
Formula: C₁₈H₂₄N₂O₂S₂

SMILES:

s1cccc1C(=O)NCCCCCCCCNC(=O)c1sccc1

InChI:

InChI=1/C18H24N2O2S2/c21-17(15-9-7-13-23-15)19-11-5-3-1-2-4-6-12-20-18(22)16-10-8-14-24-16/h7-10,13-14H,1-6,11-12H2,(H,19,21)(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.4022 kcal/mol

Physical Properties
Molecular Weight: 364.534 g/mol	logS: -4.92234	SlogP: 4.31	Reactive groups: 0

Topological Properties
Globularity: 0.006343	Sterimol/B1: 2.37376	Sterimol/B2: 2.37726	Sterimol/B3: 3.60887
Sterimol/B4: 4.05619	Sterimol/L: 25.6142

Surface and Volume Properties
Accessible surface: 697.443	Positive charged surface: 401.111	Negative charged surface: 296.332	Volume: 350.5
Hydrophobic surface: 604.767	Hydrophilic surface: 92.676

Pharmacophoric Properties
Hydrogen bond donors: 2	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.