MMsINC Database Search


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MMsINC code: MMs02365444

Type: Neutral
Formula: C₁₄H₁₅NO₄S

SMILES:

S(=O)(=O)(c1cc(cc(O)c1O)CCN)c1ccccc1

InChI:

InChI=1/C14H15NO4S/c15-7-6-10-8-12(16)14(17)13(9-10)20(18,19)11-4-2-1-3-5-11/h1-5,8-9,16-17H,6-7,15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5793 kcal/mol

Physical Properties
Molecular Weight: 293.343 g/mol	logS: -2.35192	SlogP: 1.43177	Reactive groups: 0

Topological Properties
Globularity: 0.0844314	Sterimol/B1: 2.21444	Sterimol/B2: 3.40062	Sterimol/B3: 5.47966
Sterimol/B4: 6.1147	Sterimol/L: 14.9613

Surface and Volume Properties
Accessible surface: 504.251	Positive charged surface: 291.592	Negative charged surface: 212.66	Volume: 259.75
Hydrophobic surface: 309.102	Hydrophilic surface: 195.149

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs02365445
NCID-ZINC01757487