MMsINC Database Search


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MMsINC code: MMs02949213

Type: Neutral
Formula: C₂₀H₂₁NO₂S₂

SMILES:

S(=O)(=O)(NCCSCc1ccc(cc1)C)c1cc2c(cc1)cccc2

InChI:

InChI=1/C20H21NO2S2/c1-16-6-8-17(9-7-16)15-24-13-12-21-25(22,23)20-11-10-18-4-2-3-5-19(18)14-20/h2-11,14,21H,12-13,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.6793 kcal/mol

Physical Properties
Molecular Weight: 371.525 g/mol	logS: -6.33444	SlogP: 4.62632	Reactive groups: 0

Topological Properties
Globularity: 0.0553059	Sterimol/B1: 3.59274	Sterimol/B2: 3.88592	Sterimol/B3: 3.90305
Sterimol/B4: 7.83637	Sterimol/L: 18.3451

Surface and Volume Properties
Accessible surface: 659.62	Positive charged surface: 358.246	Negative charged surface: 292.299	Volume: 352.25
Hydrophobic surface: 542.479	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.