MMsINC Database Search


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MMsINC code: MMs02687943

Type: Neutral
Formula: C₁₂H₁₆N₂O₃S

SMILES:

S(=O)(=O)(NCC(=O)NC1CC1)c1ccc(cc1)C

InChI:

InChI=1/C12H16N2O3S/c1-9-2-6-11(7-3-9)18(16,17)13-8-12(15)14-10-4-5-10/h2-3,6-7,10,13H,4-5,8H2,1H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.3335 kcal/mol

Physical Properties
Molecular Weight: 268.337 g/mol	logS: -2.42173	SlogP: 0.55192	Reactive groups: 0

Topological Properties
Globularity: 0.07284	Sterimol/B1: 2.39901	Sterimol/B2: 3.09403	Sterimol/B3: 4.05442
Sterimol/B4: 7.35545	Sterimol/L: 15.7729

Surface and Volume Properties
Accessible surface: 509.599	Positive charged surface: 294.287	Negative charged surface: 215.312	Volume: 249.75
Hydrophobic surface: 331.74	Hydrophilic surface: 177.859

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: no related molecules available.