MMsINC Database Search


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

MMsINC code: MMs03828517

Type: Neutral
Formula: C₁₆H₁₇NO₄S

SMILES:

S(=O)(=O)(NC(C(OC)=O)c1ccccc1)Cc1ccccc1

InChI:

InChI=1/C16H17NO4S/c1-21-16(18)15(14-10-6-3-7-11-14)17-22(19,20)12-13-8-4-2-5-9-13/h2-11,15,17H,12H2,1H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6499 kcal/mol

Physical Properties
Molecular Weight: 319.381 g/mol	logS: -3.34297	SlogP: 2.3822	Reactive groups: 0

Topological Properties
Globularity: 0.112776	Sterimol/B1: 2.21552	Sterimol/B2: 3.20437	Sterimol/B3: 4.39631
Sterimol/B4: 7.74981	Sterimol/L: 16.4848

Surface and Volume Properties
Accessible surface: 560.085	Positive charged surface: 318.322	Negative charged surface: 241.763	Volume: 291.75
Hydrophobic surface: 472.564	Hydrophilic surface: 87.521

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.