MMsINC Database Search


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MMsINC code: MMs02776436

Type: Neutral
Formula: C₂₀H₂₆N₂O₃S

SMILES:

S(=O)(=O)(NCC(C)C)c1ccc(cc1)CCC(=O)Nc1ccc(cc1)C

InChI:

InChI=1/C20H26N2O3S/c1-15(2)14-21-26(24,25)19-11-6-17(7-12-19)8-13-20(23)22-18-9-4-16(3)5-10-18/h4-7,9-12,15,21H,8,13-14H2,1-3H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.1071 kcal/mol

Physical Properties
Molecular Weight: 374.505 g/mol	logS: -4.34091	SlogP: 3.50059	Reactive groups: 0

Topological Properties
Globularity: 0.0379674	Sterimol/B1: 2.7086	Sterimol/B2: 3.81056	Sterimol/B3: 3.8809
Sterimol/B4: 6.07941	Sterimol/L: 21.446

Surface and Volume Properties
Accessible surface: 691.6	Positive charged surface: 417.681	Negative charged surface: 273.919	Volume: 366.25
Hydrophobic surface: 531.415	Hydrophilic surface: 160.185

Pharmacophoric Properties
Hydrogen bond donors: 2	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.