MMsINC Database Search


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MMsINC code: MMs01817226

Type: Neutral
Formula: C₂₁H₂₃NO₃S

SMILES:

s1cccc1CN(C(=O)C)CCC(c1ccccc1OC)c1occc1

InChI:

InChI=1/C21H23NO3S/c1-16(23)22(15-17-7-6-14-26-17)12-11-19(21-10-5-13-25-21)18-8-3-4-9-20(18)24-2/h3-10,13-14,19H,11-12,15H2,1-2H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1087 kcal/mol

Physical Properties
Molecular Weight: 369.485 g/mol	logS: -4.7146	SlogP: 5.1868	Reactive groups: 0

Topological Properties
Globularity: 0.155702	Sterimol/B1: 2.21239	Sterimol/B2: 4.19779	Sterimol/B3: 5.12554
Sterimol/B4: 9.48519	Sterimol/L: 16.5745

Surface and Volume Properties
Accessible surface: 640.737	Positive charged surface: 378.985	Negative charged surface: 261.752	Volume: 362.125
Hydrophobic surface: 600.782	Hydrophilic surface: 39.955

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.