MMsINC Database Search


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

MMsINC code: MMs02351409

Type: Neutral
Formula: C₁₆H₁₃NO₃S

SMILES:

S(=O)(=O)(Nc1c2c(ccc1O)cccc2)c1ccccc1

InChI:

InChI=1/C16H13NO3S/c18-15-11-10-12-6-4-5-9-14(12)16(15)17-21(19,20)13-7-2-1-3-8-13/h1-11,17-18H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9429 kcal/mol

Physical Properties
Molecular Weight: 299.35 g/mol	logS: -4.56265	SlogP: 3.3462	Reactive groups: 0

Topological Properties
Globularity: 0.322915	Sterimol/B1: 3.17431	Sterimol/B2: 4.01741	Sterimol/B3: 5.42351
Sterimol/B4: 6.47079	Sterimol/L: 10.9813

Surface and Volume Properties
Accessible surface: 480.732	Positive charged surface: 253.395	Negative charged surface: 221.719	Volume: 264.625
Hydrophobic surface: 372.777	Hydrophilic surface: 107.955

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: no related molecules available.