MMsINC Database Search


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MMsINC code: MMs01292845

Type: Neutral
Formula: C₁₅H₁₅NO₄S

SMILES:

S(=O)(=O)(Nc1ccc(cc1C)C)c1cc(ccc1)C(O)=O

InChI:

InChI=1/C15H15NO4S/c1-10-6-7-14(11(2)8-10)16-21(19,20)13-5-3-4-12(9-13)15(17)18/h3-9,16H,1-2H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.7742 kcal/mol

Physical Properties
Molecular Weight: 305.354 g/mol	logS: -3.65051	SlogP: 2.80244	Reactive groups: 0

Topological Properties
Globularity: 0.237571	Sterimol/B1: 3.3053	Sterimol/B2: 3.3345	Sterimol/B3: 5.01762
Sterimol/B4: 7.40775	Sterimol/L: 11.8422

Surface and Volume Properties
Accessible surface: 500.877	Positive charged surface: 269.3	Negative charged surface: 231.577	Volume: 272
Hydrophobic surface: 336.902	Hydrophilic surface: 163.975

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs01292846
ENAMINE-ZINC03166616