MMsINC Database Search


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MMsINC code: MMs01237142

Type: Neutral
Formula: C₂₀H₂₄N₂O₃S

SMILES:

S(=O)(=O)(N1CCCCCC1)c1cc(ccc1)C(=O)NCc1ccccc1

InChI:

InChI=1/C20H24N2O3S/c23-20(21-16-17-9-4-3-5-10-17)18-11-8-12-19(15-18)26(24,25)22-13-6-1-2-7-14-22/h3-5,8-12,15H,1-2,6-7,13-14,16H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7439 kcal/mol

Physical Properties
Molecular Weight: 372.489 g/mol	logS: -4.16839	SlogP: 3.4477	Reactive groups: 0

Topological Properties
Globularity: 0.0482911	Sterimol/B1: 3.36634	Sterimol/B2: 4.73571	Sterimol/B3: 4.79936
Sterimol/B4: 4.99786	Sterimol/L: 19.6687

Surface and Volume Properties
Accessible surface: 635.738	Positive charged surface: 383.659	Negative charged surface: 252.079	Volume: 350.75
Hydrophobic surface: 540.836	Hydrophilic surface: 94.902

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.