MMsINC Database Search


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MMsINC code: MMs01247670

Type: Neutral
Formula: C₁₅H₁₅NO₄S

SMILES:

S(=O)(=O)(NC(C)c1ccccc1)c1cc(ccc1)C(O)=O

InChI:

InChI=1/C15H15NO4S/c1-11(12-6-3-2-4-7-12)16-21(19,20)14-9-5-8-13(10-14)15(17)18/h2-11,16H,1H3,(H,17,18)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.3723 kcal/mol

Physical Properties
Molecular Weight: 305.354 g/mol	logS: -3.28737	SlogP: 2.5198	Reactive groups: 0

Topological Properties
Globularity: 0.0839842	Sterimol/B1: 2.19788	Sterimol/B2: 4.23431	Sterimol/B3: 5.00865
Sterimol/B4: 5.71031	Sterimol/L: 14.8957

Surface and Volume Properties
Accessible surface: 514.627	Positive charged surface: 253.498	Negative charged surface: 261.128	Volume: 272.875
Hydrophobic surface: 329.514	Hydrophilic surface: 185.113

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01247671
ENAMINE-ZINC02035357