MMsINC Database Search


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MMsINC code: MMs00186467

Type: Neutral
Formula: C₂₂H₂₂N₂O₃S

SMILES:

S(=O)(=O)(N(Cc1ccccc1)c1ccccc1C(=O)Nc1ccccc1C)C

InChI:

InChI=1/C22H22N2O3S/c1-17-10-6-8-14-20(17)23-22(25)19-13-7-9-15-21(19)24(28(2,26)27)16-18-11-4-3-5-12-18/h3-15H,16H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.887 kcal/mol

Physical Properties
Molecular Weight: 394.495 g/mol	logS: -5.1968	SlogP: 4.47992	Reactive groups: 0

Topological Properties
Globularity: 0.216127	Sterimol/B1: 3.81548	Sterimol/B2: 4.44341	Sterimol/B3: 4.4671
Sterimol/B4: 7.61894	Sterimol/L: 13.6513

Surface and Volume Properties
Accessible surface: 577.587	Positive charged surface: 333.857	Negative charged surface: 243.729	Volume: 372.75
Hydrophobic surface: 522.79	Hydrophilic surface: 54.797

Pharmacophoric Properties
Hydrogen bond donors: 1	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.