MMsINC Database Search


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MMsINC code: MMs02775485

Type: Neutral
Formula: C₂₀H₂₆N₂O₃S

SMILES:

S(=O)(=O)(NC(C)(C)C)c1ccc(NC(=O)CC(C)c2ccccc2)cc1

InChI:

InChI=1/C20H26N2O3S/c1-15(16-8-6-5-7-9-16)14-19(23)21-17-10-12-18(13-11-17)26(24,25)22-20(2,3)4/h5-13,15,22H,14H2,1-4H3,(H,21,23)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85 kcal/mol

Physical Properties
Molecular Weight: 374.505 g/mol	logS: -4.63309	SlogP: 3.8957	Reactive groups: 0

Topological Properties
Globularity: 0.0579543	Sterimol/B1: 2.15549	Sterimol/B2: 3.48381	Sterimol/B3: 4.47925
Sterimol/B4: 6.01173	Sterimol/L: 19.6709

Surface and Volume Properties
Accessible surface: 639.273	Positive charged surface: 386.563	Negative charged surface: 252.71	Volume: 362.25
Hydrophobic surface: 469.82	Hydrophilic surface: 169.453

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.