MMsINC Database Search


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

MMsINC code: MMs02677664

Type: Neutral
Formula: C₂₀H₁₅NO₂S

SMILES:

S(=O)(=O)(Nc1c2c(ccc1)cccc2)c1cc2c(cc1)cccc2

InChI:

InChI=1/C20H15NO2S/c22-24(23,18-13-12-15-6-1-2-8-17(15)14-18)21-20-11-5-9-16-7-3-4-10-19(16)20/h1-14,21H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2488 kcal/mol

Physical Properties
Molecular Weight: 333.411 g/mol	logS: -6.80248	SlogP: 4.7938	Reactive groups: 0

Topological Properties
Globularity: 0.259132	Sterimol/B1: 2.92552	Sterimol/B2: 3.86674	Sterimol/B3: 6.25106
Sterimol/B4: 6.52202	Sterimol/L: 13.092

Surface and Volume Properties
Accessible surface: 547.134	Positive charged surface: 260.048	Negative charged surface: 267.557	Volume: 308.75
Hydrophobic surface: 473.561	Hydrophilic surface: 73.573

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.