MMsINC Database Search


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MMsINC code: MMs00537900

Type: Neutral
Formula: C₁₉H₂₃NO₂S

SMILES:

S(C)c1ccccc1C(=O)NCCOc1ccccc1C(C)C

InChI:

InChI=1/C19H23NO2S/c1-14(2)15-8-4-6-10-17(15)22-13-12-20-19(21)16-9-5-7-11-18(16)23-3/h4-11,14H,12-13H2,1-3H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.28 kcal/mol

Physical Properties
Molecular Weight: 329.464 g/mol	logS: -5.58804	SlogP: 4.3407	Reactive groups: 0

Topological Properties
Globularity: 0.100371	Sterimol/B1: 2.09696	Sterimol/B2: 3.23831	Sterimol/B3: 6.45382
Sterimol/B4: 6.5123	Sterimol/L: 17.1178

Surface and Volume Properties
Accessible surface: 615.881	Positive charged surface: 382.054	Negative charged surface: 233.827	Volume: 334.75
Hydrophobic surface: 515.639	Hydrophilic surface: 100.242

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.