MMsINC Database Search


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MMsINC code: MMs01859863

Type: Neutral
Formula: C₂₁H₂₃NO₂S

SMILES:

s1cccc1CN(C(=O)CC)CCC(c1ccccc1)c1occc1

InChI:

InChI=1/C21H23NO2S/c1-2-21(23)22(16-18-10-7-15-25-18)13-12-19(20-11-6-14-24-20)17-8-4-3-5-9-17/h3-11,14-15,19H,2,12-13,16H2,1H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8049 kcal/mol

Physical Properties
Molecular Weight: 353.486 g/mol	logS: -4.86599	SlogP: 5.5683	Reactive groups: 0

Topological Properties
Globularity: 0.232546	Sterimol/B1: 2.04976	Sterimol/B2: 3.30936	Sterimol/B3: 7.06186
Sterimol/B4: 8.82356	Sterimol/L: 15.9889

Surface and Volume Properties
Accessible surface: 628.241	Positive charged surface: 353.566	Negative charged surface: 274.675	Volume: 354.5
Hydrophobic surface: 577.17	Hydrophilic surface: 51.071

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.