MMsINC Database Search


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MMsINC code: MMs03094195

Type: Neutral
Formula: C₂₀H₂₆N₂O₃S

SMILES:

S(=O)(=O)(N(CCc1ccccc1)CC(=O)NC(C)C)c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0862 kcal/mol

Physical Properties
Molecular Weight: 374.505 g/mol	logS: -4.42872	SlogP: 2.75299	Reactive groups: 0

Topological Properties
Globularity: 0.15497	Sterimol/B1: 2.39454	Sterimol/B2: 2.44799	Sterimol/B3: 6.59531
Sterimol/B4: 10.1164	Sterimol/L: 15.1044

Surface and Volume Properties
Accessible surface: 659.944	Positive charged surface: 398.72	Negative charged surface: 261.224	Volume: 370.25
Hydrophobic surface: 541.858	Hydrophilic surface: 118.086

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.