MMsINC Database Search


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

MMsINC code: MMs02770974

Type: Neutral
Formula: C₂₂H₁₇NO₂S

SMILES:

S(=O)(=O)(Nc1c2c(ccc1)cccc2)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C22H17NO2S/c24-26(25,23-22-12-6-10-19-9-4-5-11-21(19)22)20-15-13-18(14-16-20)17-7-2-1-3-8-17/h1-16,23H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.6828 kcal/mol

Physical Properties
Molecular Weight: 359.449 g/mol	logS: -7.35098	SlogP: 5.3076	Reactive groups: 0

Topological Properties
Globularity: 0.208465	Sterimol/B1: 3.5111	Sterimol/B2: 4.80456	Sterimol/B3: 5.03743
Sterimol/B4: 7.39541	Sterimol/L: 14.6862

Surface and Volume Properties
Accessible surface: 591.646	Positive charged surface: 271.801	Negative charged surface: 299.539	Volume: 337.875
Hydrophobic surface: 515.89	Hydrophilic surface: 75.756

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.