MMsINC Database Search


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MMsINC code: MMs01501812

Type: Neutral
Formula: C₂₀H₂₆N₂O₃S

SMILES:

S(=O)(=O)(N(CCC)CCC)c1cc(ccc1)C(=O)Nc1ccc(cc1)C

InChI:

InChI=1/C20H26N2O3S/c1-4-13-22(14-5-2)26(24,25)19-8-6-7-17(15-19)20(23)21-18-11-9-16(3)10-12-18/h6-12,15H,4-5,13-14H2,1-3H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0535 kcal/mol

Physical Properties
Molecular Weight: 374.505 g/mol	logS: -4.80031	SlogP: 4.05802	Reactive groups: 0

Topological Properties
Globularity: 0.0339031	Sterimol/B1: 2.10001	Sterimol/B2: 2.36054	Sterimol/B3: 5.18074
Sterimol/B4: 8.93541	Sterimol/L: 20.1035

Surface and Volume Properties
Accessible surface: 655.684	Positive charged surface: 392.007	Negative charged surface: 263.678	Volume: 370.625
Hydrophobic surface: 525.17	Hydrophilic surface: 130.514

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.