MMsINC Database Search


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MMsINC code: MMs02762859

Type: Neutral
Formula: C₂₁H₂₀N₂O₃S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)C(=O)Nc1cccc(C)c1C)c1ccccc1

InChI:

InChI=1/C21H20N2O3S/c1-15-7-6-10-20(16(15)2)22-21(24)17-11-13-18(14-12-17)23-27(25,26)19-8-4-3-5-9-19/h3-14,23H,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.5278 kcal/mol

Physical Properties
Molecular Weight: 380.468 g/mol	logS: -5.6511	SlogP: 4.35654	Reactive groups: 0

Topological Properties
Globularity: 0.0826766	Sterimol/B1: 3.00937	Sterimol/B2: 4.21665	Sterimol/B3: 4.5102
Sterimol/B4: 6.08138	Sterimol/L: 17.4016

Surface and Volume Properties
Accessible surface: 629.909	Positive charged surface: 337.213	Negative charged surface: 292.697	Volume: 355
Hydrophobic surface: 520.427	Hydrophilic surface: 109.482

Pharmacophoric Properties
Hydrogen bond donors: 2	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.