MMsINC Database Search


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MMsINC code: MMs01054108

Type: Neutral
Formula: C₁₆H₁₆N₂O₃S₂

SMILES:

s1c(ccc1S(=O)(=O)Nc1cc(ccc1C)C)-c1onc(c1)C

InChI:

InChI=1/C16H16N2O3S2/c1-10-4-5-11(2)13(8-10)18-23(19,20)16-7-6-15(22-16)14-9-12(3)17-21-14/h4-9,18H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.248 kcal/mol

Physical Properties
Molecular Weight: 348.447 g/mol	logS: -4.96984	SlogP: 4.12916	Reactive groups: 0

Topological Properties
Globularity: 0.16527	Sterimol/B1: 2.42056	Sterimol/B2: 3.43951	Sterimol/B3: 5.81347
Sterimol/B4: 8.7083	Sterimol/L: 14.8274

Surface and Volume Properties
Accessible surface: 567.097	Positive charged surface: 288.93	Negative charged surface: 278.167	Volume: 305.625
Hydrophobic surface: 464.383	Hydrophilic surface: 102.714

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.