MMsINC Database Search


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MMsINC code: MMs01673866

Type: Neutral
Formula: C₂₀H₂₄N₂O₄S

SMILES:

S(=O)(=O)(N(CC(=O)NC(C)C)c1ccc(cc1)C(=O)C)c1ccc(cc1)C

InChI:

InChI=1/C20H24N2O4S/c1-14(2)21-20(24)13-22(18-9-7-17(8-10-18)16(4)23)27(25,26)19-11-5-15(3)6-12-19/h5-12,14H,13H2,1-4H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9885 kcal/mol

Physical Properties
Molecular Weight: 388.488 g/mol	logS: -4.73548	SlogP: 2.91752	Reactive groups: 0

Topological Properties
Globularity: 0.126669	Sterimol/B1: 2.54574	Sterimol/B2: 2.62181	Sterimol/B3: 5.35252
Sterimol/B4: 11.5776	Sterimol/L: 16.0384

Surface and Volume Properties
Accessible surface: 658.227	Positive charged surface: 387.509	Negative charged surface: 270.717	Volume: 368.75
Hydrophobic surface: 501.825	Hydrophilic surface: 156.402

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.