MMsINC Database Search


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MMsINC code: MMs01514913

Type: Neutral
Formula: C₂₀H₂₆N₂O₃S

SMILES:

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

InChI:

InChI=1/C20H26N2O3S/c1-16-9-13-19(14-10-16)26(24,25)22(3)15-20(23)21-17(2)11-12-18-7-5-4-6-8-18/h4-10,13-14,17H,11-12,15H2,1-3H3,(H,21,23)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7993 kcal/mol

Physical Properties
Molecular Weight: 374.505 g/mol	logS: -4.30328	SlogP: 2.75299	Reactive groups: 0

Topological Properties
Globularity: 0.0725065	Sterimol/B1: 2.18815	Sterimol/B2: 2.86353	Sterimol/B3: 4.55743
Sterimol/B4: 9.04456	Sterimol/L: 17.8797

Surface and Volume Properties
Accessible surface: 647.079	Positive charged surface: 400.386	Negative charged surface: 246.693	Volume: 367.625
Hydrophobic surface: 545.417	Hydrophilic surface: 101.662

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.