MMsINC Database Search


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MMsINC code: MMs00505457

Type: Neutral
Formula: C₁₅H₁₅NO₄S

SMILES:

S(=O)(=O)(N(C)c1ccccc1C(O)=O)c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.3662 kcal/mol

Physical Properties
Molecular Weight: 305.354 g/mol	logS: -3.56562	SlogP: 2.51832	Reactive groups: 0

Topological Properties
Globularity: 0.0981486	Sterimol/B1: 3.8101	Sterimol/B2: 3.98849	Sterimol/B3: 4.1692
Sterimol/B4: 5.38589	Sterimol/L: 14.2686

Surface and Volume Properties
Accessible surface: 496.268	Positive charged surface: 288.116	Negative charged surface: 208.152	Volume: 274
Hydrophobic surface: 379.096	Hydrophilic surface: 117.172

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs00505458
CHEMBLOCK-ZINC00555137