MMsINC Database Search


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MMsINC code: MMs00482563

Type: Neutral
Formula: C₁₇H₁₉NO₂S

SMILES:

S(Cc1ccccc1)CC(N)C(OCc1ccccc1)=O

InChI:

InChI=1/C17H19NO2S/c18-16(13-21-12-15-9-5-2-6-10-15)17(19)20-11-14-7-3-1-4-8-14/h1-10,16H,11-13,18H2/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2848 kcal/mol

Physical Properties
Molecular Weight: 301.41 g/mol	logS: -4.21775	SlogP: 3.5233	Reactive groups: 0

Topological Properties
Globularity: 0.0463982	Sterimol/B1: 2.34401	Sterimol/B2: 3.28338	Sterimol/B3: 3.70787
Sterimol/B4: 7.28988	Sterimol/L: 18.0641

Surface and Volume Properties
Accessible surface: 599.201	Positive charged surface: 360.501	Negative charged surface: 238.701	Volume: 299.375
Hydrophobic surface: 476.852	Hydrophilic surface: 122.349

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

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Ions/Tautomers related molecules: no related molecules available.