MMsINC Database Search


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MMsINC code: MMs02236830

Type: Neutral
Formula: C₂₀H₁₅NO₂S

SMILES:

S(=O)(=O)(Nc1cc2c(cc1)cccc2)c1c2c(ccc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6878 kcal/mol

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

Topological Properties
Globularity: 0.255522	Sterimol/B1: 3.55751	Sterimol/B2: 3.92641	Sterimol/B3: 5.19532
Sterimol/B4: 6.34172	Sterimol/L: 13.2748

Surface and Volume Properties
Accessible surface: 534.768	Positive charged surface: 261.697	Negative charged surface: 255.695	Volume: 305
Hydrophobic surface: 462.605	Hydrophilic surface: 72.163

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

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Ions/Tautomers related molecules: no related molecules available.