MMsINC Database Search


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MMsINC code: MMs02214534

Type: Neutral
Formula: C₂₀H₁₅NO₂S

SMILES:

S(=O)(=O)(Nc1cc2c(cc1)cccc2)c1cc2c(cc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2582 kcal/mol

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

Topological Properties
Globularity: 0.181058	Sterimol/B1: 2.53041	Sterimol/B2: 4.02478	Sterimol/B3: 4.26542
Sterimol/B4: 7.78754	Sterimol/L: 14.2143

Surface and Volume Properties
Accessible surface: 551.369	Positive charged surface: 268.086	Negative charged surface: 264.229	Volume: 308.625
Hydrophobic surface: 470.499	Hydrophilic surface: 80.87

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.