MMsINC Database Search


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

MMsINC code: MMs02713969

Type: Neutral
Formula: C₁₅H₁₅NO₃S

SMILES:

S(=O)(=O)(NC(=O)c1ccccc1)c1ccc(cc1C)C

InChI:

InChI=1/C15H15NO3S/c1-11-8-9-14(12(2)10-11)20(18,19)16-15(17)13-6-4-3-5-7-13/h3-10H,1-2H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.8634 kcal/mol

Physical Properties
Molecular Weight: 289.355 g/mol	logS: -4.21235	SlogP: 2.42214	Reactive groups: 0

Topological Properties
Globularity: 0.142065	Sterimol/B1: 2.4443	Sterimol/B2: 2.93	Sterimol/B3: 6.00263
Sterimol/B4: 6.10381	Sterimol/L: 14.7386

Surface and Volume Properties
Accessible surface: 506.578	Positive charged surface: 257.895	Negative charged surface: 248.682	Volume: 264.625
Hydrophobic surface: 418.639	Hydrophilic surface: 87.939

Pharmacophoric Properties
Hydrogen bond donors: 1	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.