MMsINC Database Search


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MMsINC code: MMs00731909

Type: Neutral
Formula: C₁₉H₂₃NOS

SMILES:

S(CCC(=O)NC(CCc1ccccc1)C)c1ccccc1

InChI:

InChI=1/C19H23NOS/c1-16(12-13-17-8-4-2-5-9-17)20-19(21)14-15-22-18-10-6-3-7-11-18/h2-11,16H,12-15H2,1H3,(H,20,21)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.5121 kcal/mol

Physical Properties
Molecular Weight: 313.465 g/mol	logS: -4.81912	SlogP: 4.30627	Reactive groups: 0

Topological Properties
Globularity: 0.0461781	Sterimol/B1: 2.21477	Sterimol/B2: 2.52448	Sterimol/B3: 4.67533
Sterimol/B4: 7.31802	Sterimol/L: 20.0589

Surface and Volume Properties
Accessible surface: 620.539	Positive charged surface: 365.966	Negative charged surface: 254.573	Volume: 329.75
Hydrophobic surface: 531.469	Hydrophilic surface: 89.07

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

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Ions/Tautomers related molecules: no related molecules available.