MMsINC Database Search


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MMsINC code: MMs01220388

Type: Neutral
Formula: C₁₅H₁₅NO₂S₂

SMILES:

S1CC(=O)N(CC(O)c2ccccc2)C1c1sccc1

InChI:

InChI=1/C15H15NO2S2/c17-12(11-5-2-1-3-6-11)9-16-14(18)10-20-15(16)13-7-4-8-19-13/h1-8,12,15,17H,9-10H2/t12-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3587 kcal/mol

Physical Properties
Molecular Weight: 305.422 g/mol	logS: -3.8185	SlogP: 3.2467	Reactive groups: 0

Topological Properties
Globularity: 0.120755	Sterimol/B1: 3.30488	Sterimol/B2: 3.75025	Sterimol/B3: 4.95592
Sterimol/B4: 5.762	Sterimol/L: 13.276

Surface and Volume Properties
Accessible surface: 512.386	Positive charged surface: 256.652	Negative charged surface: 255.733	Volume: 279.125
Hydrophobic surface: 409.608	Hydrophilic surface: 102.778

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.