MMsINC Database Search


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MMsINC code: MMs02934848

Type: Neutral
Formula: C₁₇H₂₁NO₂S₃

SMILES:

S(CCCC)c1ccc(NS(=O)(=O)c2ccc(SC)cc2)cc1

InChI:

InChI=1/C17H21NO2S3/c1-3-4-13-22-16-7-5-14(6-8-16)18-23(19,20)17-11-9-15(21-2)10-12-17/h5-12,18H,3-4,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.4077 kcal/mol

Physical Properties
Molecular Weight: 367.558 g/mol	logS: -6.13372	SlogP: 5.1015	Reactive groups: 0

Topological Properties
Globularity: 0.0775778	Sterimol/B1: 3.78505	Sterimol/B2: 4.03487	Sterimol/B3: 5.12941
Sterimol/B4: 6.65837	Sterimol/L: 17.8141

Surface and Volume Properties
Accessible surface: 627.894	Positive charged surface: 344.461	Negative charged surface: 283.433	Volume: 339.125
Hydrophobic surface: 446.32	Hydrophilic surface: 181.574

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.