MMsINC Database Search


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MMsINC code: MMs01618011

Type: Neutral
Formula: C₂₄H₂₆N₂O₃S

SMILES:

S(=O)(=O)(N(C)C)c1cc(ccc1)C(=O)NCCC(c1ccccc1)c1ccccc1

InChI:

InChI=1/C24H26N2O3S/c1-26(2)30(28,29)22-15-9-14-21(18-22)24(27)25-17-16-23(19-10-5-3-6-11-19)20-12-7-4-8-13-20/h3-15,18,23H,16-17H2,1-2H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2362 kcal/mol

Physical Properties
Molecular Weight: 422.549 g/mol	logS: -5.11817	SlogP: 3.8889	Reactive groups: 0

Topological Properties
Globularity: 0.0747308	Sterimol/B1: 2.36193	Sterimol/B2: 5.02097	Sterimol/B3: 5.93238
Sterimol/B4: 6.39695	Sterimol/L: 19.4379

Surface and Volume Properties
Accessible surface: 728.393	Positive charged surface: 440.398	Negative charged surface: 287.995	Volume: 409.125
Hydrophobic surface: 630.085	Hydrophilic surface: 98.308

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.