MMsINC Database Search


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MMsINC code: MMs00269059

Type: Neutral
Formula: C₁₇H₁₈N₂O₂S

SMILES:

S1c2c(N(c3c1cccc3)C(=O)NCCCOC)cccc2

InChI:

InChI=1/C17H18N2O2S/c1-21-12-6-11-18-17(20)19-13-7-2-4-9-15(13)22-16-10-5-3-8-14(16)19/h2-5,7-10H,6,11-12H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.245 kcal/mol

Physical Properties
Molecular Weight: 314.409 g/mol	logS: -4.09452	SlogP: 4.0354	Reactive groups: 0

Topological Properties
Globularity: 0.0292076	Sterimol/B1: 3.01934	Sterimol/B2: 3.16177	Sterimol/B3: 4.85417
Sterimol/B4: 7.13222	Sterimol/L: 16.6424

Surface and Volume Properties
Accessible surface: 550.022	Positive charged surface: 357.732	Negative charged surface: 192.29	Volume: 295.75
Hydrophobic surface: 476.451	Hydrophilic surface: 73.571

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.