MMsINC Database Search


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MMsINC code: MMs02728643

Type: Neutral
Formula: C₂₀H₂₁NO₃S

SMILES:

S1CCN(C(=O)C(CC)c2ccccc2)C1c1cc2OCOc2cc1

InChI:

InChI=1/C20H21NO3S/c1-2-16(14-6-4-3-5-7-14)19(22)21-10-11-25-20(21)15-8-9-17-18(12-15)24-13-23-17/h3-9,12,16,20H,2,10-11,13H2,1H3/t16-,20+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.658 kcal/mol

Physical Properties
Molecular Weight: 355.458 g/mol	logS: -4.94793	SlogP: 4.2786	Reactive groups: 0

Topological Properties
Globularity: 0.147984	Sterimol/B1: 2.55428	Sterimol/B2: 5.36986	Sterimol/B3: 5.74526
Sterimol/B4: 6.62279	Sterimol/L: 15.1929

Surface and Volume Properties
Accessible surface: 580.406	Positive charged surface: 370.238	Negative charged surface: 210.167	Volume: 337.75
Hydrophobic surface: 446.79	Hydrophilic surface: 133.616

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.