MMsINC Database Search


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MMsINC code: MMs03576692

Type: Neutral
Formula: C₂₀H₂₆N₂O₃S

SMILES:

S(=O)(=O)(NC(Cc1ccccc1)C(=O)NC(CC)C)c1ccc(cc1)C

InChI:

InChI=1/C20H26N2O3S/c1-4-16(3)21-20(23)19(14-17-8-6-5-7-9-17)22-26(24,25)18-12-10-15(2)11-13-18/h5-13,16,19,22H,4,14H2,1-3H3,(H,21,23)/t16-,19+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4611 kcal/mol

Physical Properties
Molecular Weight: 374.505 g/mol	logS: -4.55491	SlogP: 2.79929	Reactive groups: 0

Topological Properties
Globularity: 0.233729	Sterimol/B1: 3.2392	Sterimol/B2: 5.34191	Sterimol/B3: 6.06461
Sterimol/B4: 7.96723	Sterimol/L: 13.0165

Surface and Volume Properties
Accessible surface: 643.729	Positive charged surface: 385.843	Negative charged surface: 257.886	Volume: 363.625
Hydrophobic surface: 527.914	Hydrophilic surface: 115.815

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.