MMsINC Database Search


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MMsINC code: MMs01613286

Type: Neutral
Formula: C₂₀H₂₄N₂O₃S

SMILES:

S(=O)(=O)(N1CCCC1)c1cc(ccc1)C(=O)NCCCc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.3563 kcal/mol

Physical Properties
Molecular Weight: 372.489 g/mol	logS: -4.02809	SlogP: 2.83367	Reactive groups: 0

Topological Properties
Globularity: 0.0544913	Sterimol/B1: 2.80055	Sterimol/B2: 4.57353	Sterimol/B3: 4.66768
Sterimol/B4: 5.50485	Sterimol/L: 19.9225

Surface and Volume Properties
Accessible surface: 666.106	Positive charged surface: 410.413	Negative charged surface: 255.693	Volume: 356.125
Hydrophobic surface: 562.85	Hydrophilic surface: 103.256

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.