MMsINC Database Search


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MMsINC code: MMs01306736

Type: Neutral
Formula: C₁₅H₁₅NO₄S

SMILES:

S(=O)(=O)(N(CC)c1ccccc1)c1cc(ccc1)C(O)=O

InChI:

InChI=1/C15H15NO4S/c1-2-16(13-8-4-3-5-9-13)21(19,20)14-10-6-7-12(11-14)15(17)18/h3-11H,2H2,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5771 kcal/mol

Physical Properties
Molecular Weight: 305.354 g/mol	logS: -3.41891	SlogP: 2.6	Reactive groups: 0

Topological Properties
Globularity: 0.112143	Sterimol/B1: 2.20313	Sterimol/B2: 2.46576	Sterimol/B3: 5.5357
Sterimol/B4: 7.06801	Sterimol/L: 14.7235

Surface and Volume Properties
Accessible surface: 500.472	Positive charged surface: 261.811	Negative charged surface: 238.662	Volume: 274
Hydrophobic surface: 330.96	Hydrophilic surface: 169.512

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

MMs01306737
ENAMINE-ZINC03208247