MMsINC Database Search


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

MMsINC code: MMs02312510

Type: Neutral
Formula: C₁₆H₁₇NO₄S

SMILES:

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

InChI:

InChI=1/C16H17NO4S/c18-16(19)15(11-13-7-3-1-4-8-13)17-22(20,21)12-14-9-5-2-6-10-14/h1-10,15,17H,11-12H2,(H,18,19)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3018 kcal/mol

Physical Properties
Molecular Weight: 319.381 g/mol	logS: -2.99211	SlogP: 2.06827	Reactive groups: 0

Topological Properties
Globularity: 0.135308	Sterimol/B1: 2.48149	Sterimol/B2: 3.83102	Sterimol/B3: 3.99644
Sterimol/B4: 8.32067	Sterimol/L: 14.4792

Surface and Volume Properties
Accessible surface: 538.207	Positive charged surface: 286.401	Negative charged surface: 251.806	Volume: 291.125
Hydrophobic surface: 405.426	Hydrophilic surface: 132.781

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs02312511
NCID-ZINC01677525