MMsINC Database Search


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

MMsINC code: MMs01236676

Type: Neutral
Formula: C₁₉H₂₃NO₄S

SMILES:

S(=O)(=O)(NC(Cc1ccccc1)C(O)=O)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C19H23NO4S/c1-19(2,3)15-9-11-16(12-10-15)25(23,24)20-17(18(21)22)13-14-7-5-4-6-8-14/h4-12,17,20H,13H2,1-3H3,(H,21,22)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.8217 kcal/mol

Physical Properties
Molecular Weight: 361.462 g/mol	logS: -5.06765	SlogP: 2.95827	Reactive groups: 0

Topological Properties
Globularity: 0.210184	Sterimol/B1: 3.93118	Sterimol/B2: 4.17733	Sterimol/B3: 4.68724
Sterimol/B4: 6.07	Sterimol/L: 14.0304

Surface and Volume Properties
Accessible surface: 544.746	Positive charged surface: 312.333	Negative charged surface: 232.413	Volume: 341.125
Hydrophobic surface: 340.706	Hydrophilic surface: 204.04

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

MMs01236677
ENAMINE-ZINC00952961