MMsINC Database Search


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MMsINC code: MMs00884349

Type: Neutral
Formula: C₂₀H₂₆N₂O₃S

SMILES:

S(=O)(=O)(N(CCCC(=O)Nc1cccc(C)c1C)C)c1ccc(cc1)C

InChI:

InChI=1/C20H26N2O3S/c1-15-10-12-18(13-11-15)26(24,25)22(4)14-6-9-20(23)21-19-8-5-7-16(2)17(19)3/h5,7-8,10-13H,6,9,14H2,1-4H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9944 kcal/mol

Physical Properties
Molecular Weight: 374.505 g/mol	logS: -4.48687	SlogP: 3.65126	Reactive groups: 0

Topological Properties
Globularity: 0.0511932	Sterimol/B1: 2.04516	Sterimol/B2: 3.57324	Sterimol/B3: 4.0252
Sterimol/B4: 9.55881	Sterimol/L: 16.797

Surface and Volume Properties
Accessible surface: 650.592	Positive charged surface: 409.272	Negative charged surface: 241.32	Volume: 362.375
Hydrophobic surface: 562.87	Hydrophilic surface: 87.722

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.