MMsINC Database Search


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MMsINC code: MMs00164578

Type: Neutral
Formula: C₂₀H₂₄N₂O₃S

SMILES:

S(=O)(=O)(N1CCCC1)c1ccc(NC(=O)CC(C)c2ccccc2)cc1

InChI:

InChI=1/C20H24N2O3S/c1-16(17-7-3-2-4-8-17)15-20(23)21-18-9-11-19(12-10-18)26(24,25)22-13-5-6-14-22/h2-4,7-12,16H,5-6,13-15H2,1H3,(H,21,23)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7945 kcal/mol

Physical Properties
Molecular Weight: 372.489 g/mol	logS: -4.27942	SlogP: 3.6034	Reactive groups: 0

Topological Properties
Globularity: 0.051775	Sterimol/B1: 2.7081	Sterimol/B2: 3.46335	Sterimol/B3: 4.90379
Sterimol/B4: 5.71371	Sterimol/L: 20.2811

Surface and Volume Properties
Accessible surface: 643.758	Positive charged surface: 405.018	Negative charged surface: 238.74	Volume: 355.5
Hydrophobic surface: 532.133	Hydrophilic surface: 111.625

Pharmacophoric Properties
Hydrogen bond donors: 1	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.