MMsINC Database Search


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MMsINC code: MMs03382018

Type: Neutral
Formula: C₂₁H₁₈N₂O₂S

SMILES:

S(=O)(=O)(N1CCc2c1cccc2)c1ccc(\N=C\c2ccccc2)cc1

InChI:

InChI=1/C21H18N2O2S/c24-26(25,23-15-14-18-8-4-5-9-21(18)23)20-12-10-19(11-13-20)22-16-17-6-2-1-3-7-17/h1-13,16H,14-15H2/b22-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6399 kcal/mol

Physical Properties
Molecular Weight: 362.453 g/mol	logS: -5.23091	SlogP: 4.18857	Reactive groups: 0

Topological Properties
Globularity: 0.0623523	Sterimol/B1: 3.46544	Sterimol/B2: 3.84103	Sterimol/B3: 5.20007
Sterimol/B4: 5.59582	Sterimol/L: 18.1612

Surface and Volume Properties
Accessible surface: 620.438	Positive charged surface: 342.218	Negative charged surface: 278.22	Volume: 341.75
Hydrophobic surface: 551.262	Hydrophilic surface: 69.176

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules: no related molecules available.