MMsINC Database Search


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MMsINC code: MMs01070045

Type: Neutral
Formula: C₂₂H₂₆N₂O₂S

SMILES:

S(=O)(=O)(N(CC)c1cc(ccc1)C)c1cc2c3CCCCCc3[nH]c2cc1

InChI:

InChI=1/C22H26N2O2S/c1-3-24(17-9-7-8-16(2)14-17)27(25,26)18-12-13-22-20(15-18)19-10-5-4-6-11-21(19)23-22/h7-9,12-15,23H,3-6,10-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3085 kcal/mol

Physical Properties
Molecular Weight: 382.528 g/mol	logS: -5.81736	SlogP: 4.96036	Reactive groups: 0

Topological Properties
Globularity: 0.0622874	Sterimol/B1: 2.42166	Sterimol/B2: 2.44946	Sterimol/B3: 5.61764
Sterimol/B4: 6.95564	Sterimol/L: 18.2833

Surface and Volume Properties
Accessible surface: 624.05	Positive charged surface: 402.28	Negative charged surface: 218.431	Volume: 370.625
Hydrophobic surface: 523.564	Hydrophilic surface: 100.486

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.