MMsINC Database Search


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MMsINC code: MMs00747570

Type: Neutral
Formula: C₂₀H₂₃NO₂S

SMILES:

S(Cc1cc(ccc1)C)CCNC(=O)\C=C\c1ccc(OC)cc1

InChI:

InChI=1/C20H23NO2S/c1-16-4-3-5-18(14-16)15-24-13-12-21-20(22)11-8-17-6-9-19(23-2)10-7-17/h3-11,14H,12-13,15H2,1-2H3,(H,21,22)/b11-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.5992 kcal/mol

Physical Properties
Molecular Weight: 341.475 g/mol	logS: -5.32091	SlogP: 4.33282	Reactive groups: 0

Topological Properties
Globularity: 0.0266538	Sterimol/B1: 2.25977	Sterimol/B2: 4.05061	Sterimol/B3: 4.27043
Sterimol/B4: 6.10233	Sterimol/L: 23.0777

Surface and Volume Properties
Accessible surface: 677.66	Positive charged surface: 430.188	Negative charged surface: 247.472	Volume: 348.625
Hydrophobic surface: 581.976	Hydrophilic surface: 95.684

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.