MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01237853

Type: Neutral
Formula: C₁₅H₁₅NO₄S

SMILES:

S(=O)(=O)(N(C)C)c1ccc(cc1)C(Oc1ccccc1)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5359 kcal/mol

Physical Properties
Molecular Weight: 305.354 g/mol	logS: -3.4125	SlogP: 2.1561	Reactive groups: 0

Topological Properties
Globularity: 0.0611718	Sterimol/B1: 2.00798	Sterimol/B2: 3.83457	Sterimol/B3: 3.8788
Sterimol/B4: 5.56263	Sterimol/L: 16.8651

Surface and Volume Properties
Accessible surface: 534.219	Positive charged surface: 314.659	Negative charged surface: 219.56	Volume: 276.625
Hydrophobic surface: 445.753	Hydrophilic surface: 88.466

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.