MMsINC Database Search


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MMsINC code: MMs02711884

Type: Neutral
Formula: C₁₅H₁₆N₂O₃S₂

SMILES:

S(CC)c1ccccc1C(=O)Nc1ccc(S(=O)(=O)N)cc1

InChI:

InChI=1/C15H16N2O3S2/c1-2-21-14-6-4-3-5-13(14)15(18)17-11-7-9-12(10-8-11)22(16,19)20/h3-10H,2H2,1H3,(H,17,18)(H2,16,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.6085 kcal/mol

Physical Properties
Molecular Weight: 336.436 g/mol	logS: -4.93009	SlogP: 2.6983	Reactive groups: 0

Topological Properties
Globularity: 0.0282904	Sterimol/B1: 1.969	Sterimol/B2: 3.01301	Sterimol/B3: 3.20266
Sterimol/B4: 9.12101	Sterimol/L: 16.1944

Surface and Volume Properties
Accessible surface: 566.596	Positive charged surface: 311.958	Negative charged surface: 254.638	Volume: 293.875
Hydrophobic surface: 363.088	Hydrophilic surface: 203.508

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs02711885
PUBCHEM-ZINC00609289