MMsINC Database Search


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MMsINC code: MMs00856777

Type: Neutral
Formula: C₂₀H₂₄N₂O₃S

SMILES:

S(=O)(=O)(N1CCCCC1)c1ccc(NC(=O)CCc2ccccc2)cc1

InChI:

InChI=1/C20H24N2O3S/c23-20(14-9-17-7-3-1-4-8-17)21-18-10-12-19(13-11-18)26(24,25)22-15-5-2-6-16-22/h1,3-4,7-8,10-13H,2,5-6,9,14-16H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6248 kcal/mol

Physical Properties
Molecular Weight: 372.489 g/mol	logS: -3.96597	SlogP: 3.43247	Reactive groups: 0

Topological Properties
Globularity: 0.0332752	Sterimol/B1: 2.78398	Sterimol/B2: 3.93	Sterimol/B3: 4.39588
Sterimol/B4: 4.9514	Sterimol/L: 21.3267

Surface and Volume Properties
Accessible surface: 651.947	Positive charged surface: 410.488	Negative charged surface: 241.459	Volume: 354.625
Hydrophobic surface: 555.323	Hydrophilic surface: 96.624

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.