MMsINC Database Search


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MMsINC code: MMs02655502

Type: Neutral
Formula: C₁₉H₂₂N₂OS

SMILES:

s1cc(cc1)C(CC(=O)NC(CC)C)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C19H22N2OS/c1-3-13(2)21-19(22)10-16(14-8-9-23-12-14)17-11-20-18-7-5-4-6-15(17)18/h4-9,11-13,16,20H,3,10H2,1-2H3,(H,21,22)/t13-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.5575 kcal/mol

Physical Properties
Molecular Weight: 326.464 g/mol	logS: -3.9167	SlogP: 4.6661	Reactive groups: 0

Topological Properties
Globularity: 0.124225	Sterimol/B1: 2.26148	Sterimol/B2: 3.83024	Sterimol/B3: 4.29014
Sterimol/B4: 9.33765	Sterimol/L: 15.5757

Surface and Volume Properties
Accessible surface: 589.125	Positive charged surface: 340.086	Negative charged surface: 244.584	Volume: 326.25
Hydrophobic surface: 482.631	Hydrophilic surface: 106.494

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.