MMsINC Database Search


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MMsINC code: MMs00845337

Type: Neutral
Formula: C₁₅H₁₅NO₄S

SMILES:

S(=O)(=O)(NC(=O)COc1ccccc1C)c1ccccc1

InChI:

InChI=1/C15H15NO4S/c1-12-7-5-6-10-14(12)20-11-15(17)16-21(18,19)13-8-3-2-4-9-13/h2-10H,11H2,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.2594 kcal/mol

Physical Properties
Molecular Weight: 305.354 g/mol	logS: -3.81525	SlogP: 1.87892	Reactive groups: 0

Topological Properties
Globularity: 0.083315	Sterimol/B1: 2.24644	Sterimol/B2: 3.76599	Sterimol/B3: 4.64259
Sterimol/B4: 6.81527	Sterimol/L: 15.1653

Surface and Volume Properties
Accessible surface: 535.276	Positive charged surface: 285.772	Negative charged surface: 249.504	Volume: 273.375
Hydrophobic surface: 429.474	Hydrophilic surface: 105.802

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.