MMsINC Database Search


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

MMsINC code: MMs00487593

Type: Ionized
Formula: C₁₆H₁₆NO₃S+

SMILES:

s1cccc1C(=O)c1c2c(oc1)ccc(O)c2C[NH+](C)C

InChI:

InChI=1/C16H15NO3S/c1-17(2)8-10-12(18)5-6-13-15(10)11(9-20-13)16(19)14-4-3-7-21-14/h3-7,9,18H,8H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.2755 kcal/mol

Physical Properties
Molecular Weight: 302.374 g/mol	logS: -4.1948	SlogP: 2.3418	Reactive groups: 0

Topological Properties
Globularity: 0.0963805	Sterimol/B1: 2.14534	Sterimol/B2: 2.98795	Sterimol/B3: 3.86364
Sterimol/B4: 9.08345	Sterimol/L: 13.822

Surface and Volume Properties
Accessible surface: 514.08	Positive charged surface: 317.584	Negative charged surface: 192.938	Volume: 281.625
Hydrophobic surface: 410.429	Hydrophilic surface: 103.651

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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:

Parent related molecule:

MMs00487592
CHEMBLOCK-ZINC00036703