MMsINC Database Search


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MMsINC code: MMs02161952

Type: Neutral
Formula: C₁₅H₁₈N₂O₂S₂

SMILES:

s1cccc1CNC(=O)CCCC(=O)NCc1sccc1

InChI:

InChI=1/C15H18N2O2S2/c18-14(16-10-12-4-2-8-20-12)6-1-7-15(19)17-11-13-5-3-9-21-13/h2-5,8-9H,1,6-7,10-11H2,(H,16,18)(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.1474 kcal/mol

Physical Properties
Molecular Weight: 322.453 g/mol	logS: -3.05043	SlogP: 3.4453	Reactive groups: 0

Topological Properties
Globularity: 0.0264723	Sterimol/B1: 2.2931	Sterimol/B2: 3.31836	Sterimol/B3: 4.43059
Sterimol/B4: 4.77132	Sterimol/L: 20.8411

Surface and Volume Properties
Accessible surface: 612.331	Positive charged surface: 340.247	Negative charged surface: 272.084	Volume: 299.875
Hydrophobic surface: 506.375	Hydrophilic surface: 105.956

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.