MMsINC Database Search


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MMsINC code: MMs01438825

Type: Neutral
Formula: C₁₄H₁₆N₂O₃S₂

SMILES:

s1ccc(C)c1C(=O)Nc1ccc(S(=O)(=O)N(C)C)cc1

InChI:

InChI=1/C14H16N2O3S2/c1-10-8-9-20-13(10)14(17)15-11-4-6-12(7-5-11)21(18,19)16(2)3/h4-9H,1-3H3,(H,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2525 kcal/mol

Physical Properties
Molecular Weight: 324.425 g/mol	logS: -3.23557	SlogP: 2.55912	Reactive groups: 0

Topological Properties
Globularity: 0.0409708	Sterimol/B1: 2.13635	Sterimol/B2: 3.53338	Sterimol/B3: 3.86762
Sterimol/B4: 6.0134	Sterimol/L: 16.7002

Surface and Volume Properties
Accessible surface: 539.704	Positive charged surface: 307.601	Negative charged surface: 232.104	Volume: 288.5
Hydrophobic surface: 451.835	Hydrophilic surface: 87.869

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.