MMsINC Database Search


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

MMsINC code: MMs01237733

Type: Neutral
Formula: C₁₄H₁₆N₂O₄S

SMILES:

S(=O)(=O)(N)c1ccc(cc1)CNC(=O)c1cc(oc1C)C

InChI:

InChI=1/C14H16N2O4S/c1-9-7-13(10(2)20-9)14(17)16-8-11-3-5-12(6-4-11)21(15,18)19/h3-7H,8H2,1-2H3,(H,16,17)(H2,15,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=6.74663 kcal/mol

Physical Properties
Molecular Weight: 308.358 g/mol	logS: -3.75095	SlogP: 1.74024	Reactive groups: 0

Topological Properties
Globularity: 0.0503677	Sterimol/B1: 2.08073	Sterimol/B2: 3.60887	Sterimol/B3: 3.63406
Sterimol/B4: 7.2495	Sterimol/L: 16.4751

Surface and Volume Properties
Accessible surface: 555.223	Positive charged surface: 301.464	Negative charged surface: 253.759	Volume: 273.875
Hydrophobic surface: 372.332	Hydrophilic surface: 182.891

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01237734
ENAMINE-ZINC01053973