MMsINC Database Search


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MMsINC code: MMs01396788

Type: Neutral
Formula: C₁₉H₂₆N₂O₂S

SMILES:

S(=O)(=O)(Nc1ccc(N(C(C)C)CC)cc1)c1cc(C)c(cc1)C

InChI:

InChI=1/C19H26N2O2S/c1-6-21(14(2)3)18-10-8-17(9-11-18)20-24(22,23)19-12-7-15(4)16(5)13-19/h7-14,20H,6H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.512 kcal/mol

Physical Properties
Molecular Weight: 346.495 g/mol	logS: -4.9036	SlogP: 4.33894	Reactive groups: 0

Topological Properties
Globularity: 0.174483	Sterimol/B1: 2.35335	Sterimol/B2: 4.16425	Sterimol/B3: 6.26893
Sterimol/B4: 6.84122	Sterimol/L: 15.1703

Surface and Volume Properties
Accessible surface: 601.238	Positive charged surface: 365.152	Negative charged surface: 236.085	Volume: 343.75
Hydrophobic surface: 452.098	Hydrophilic surface: 149.14

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.