MMsINC Database Search


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MMsINC code: MMs00893884

Type: Neutral
Formula: C₁₆H₂₅NO₂S₂

SMILES:

S(CCCNS(=O)(=O)c1ccc(cc1)C)C1CCCCC1

InChI:

InChI=1/C16H25NO2S2/c1-14-8-10-16(11-9-14)21(18,19)17-12-5-13-20-15-6-3-2-4-7-15/h8-11,15,17H,2-7,12-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.4421 kcal/mol

Physical Properties
Molecular Weight: 327.513 g/mol	logS: -4.36157	SlogP: 3.72932	Reactive groups: 0

Topological Properties
Globularity: 0.0567125	Sterimol/B1: 2.34224	Sterimol/B2: 3.32138	Sterimol/B3: 4.61749
Sterimol/B4: 7.96902	Sterimol/L: 17.5709

Surface and Volume Properties
Accessible surface: 603.852	Positive charged surface: 389.142	Negative charged surface: 214.71	Volume: 318.625
Hydrophobic surface: 493.41	Hydrophilic surface: 110.442

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.