MMsINC Database Search


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

MMsINC code: MMs02600155

Type: Neutral
Formula: C₁₈H₁₉NO₄S

SMILES:

S(Cc1cc(ccc1)C(O)=O)CC(=O)Nc1ccc(OCC)cc1

InChI:

InChI=1/C18H19NO4S/c1-2-23-16-8-6-15(7-9-16)19-17(20)12-24-11-13-4-3-5-14(10-13)18(21)22/h3-10H,2,11-12H2,1H3,(H,19,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.6633 kcal/mol

Physical Properties
Molecular Weight: 345.419 g/mol	logS: -4.69374	SlogP: 3.9218	Reactive groups: 0

Topological Properties
Globularity: 0.0311851	Sterimol/B1: 3.28985	Sterimol/B2: 3.62856	Sterimol/B3: 4.21333
Sterimol/B4: 5.24056	Sterimol/L: 21.3983

Surface and Volume Properties
Accessible surface: 642.245	Positive charged surface: 398.331	Negative charged surface: 243.914	Volume: 323.5
Hydrophobic surface: 435.501	Hydrophilic surface: 206.744

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

MMs02600156
OTAVA-ZINC05550412