MMsINC Database Search


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

MMsINC code: MMs02901271

Type: Neutral
Formula: C₁₆H₁₉NO₃S

SMILES:

s1ccc(C)c1C(=O)NCCc1cc(OC)c(OC)cc1

InChI:

InChI=1/C16H19NO3S/c1-11-7-9-21-15(11)16(18)17-8-6-12-4-5-13(19-2)14(10-12)20-3/h4-5,7,9-10H,6,8H2,1-3H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8978 kcal/mol

Physical Properties
Molecular Weight: 305.398 g/mol	logS: -3.42828	SlogP: 3.04619	Reactive groups: 0

Topological Properties
Globularity: 0.0713382	Sterimol/B1: 1.969	Sterimol/B2: 3.48524	Sterimol/B3: 5.9578
Sterimol/B4: 6.10174	Sterimol/L: 17.8804

Surface and Volume Properties
Accessible surface: 573.281	Positive charged surface: 384.588	Negative charged surface: 188.693	Volume: 294.125
Hydrophobic surface: 519.089	Hydrophilic surface: 54.192

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.