MMsINC Database Search


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MMsINC code: MMs03160401

Type: Neutral
Formula: C₁₆H₁₉NO₂S₂

SMILES:

S(=O)(=O)(NCCSCc1ccc(cc1)C)c1ccccc1

InChI:

InChI=1/C16H19NO2S2/c1-14-7-9-15(10-8-14)13-20-12-11-17-21(18,19)16-5-3-2-4-6-16/h2-10,17H,11-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.2038 kcal/mol

Physical Properties
Molecular Weight: 321.465 g/mol	logS: -4.45656	SlogP: 3.47312	Reactive groups: 0

Topological Properties
Globularity: 0.0533747	Sterimol/B1: 3.45323	Sterimol/B2: 3.52026	Sterimol/B3: 4.01368
Sterimol/B4: 5.89263	Sterimol/L: 17.9293

Surface and Volume Properties
Accessible surface: 593.411	Positive charged surface: 330.647	Negative charged surface: 262.764	Volume: 307.375
Hydrophobic surface: 476.27	Hydrophilic surface: 117.141

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.