MMsINC Database Search


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MMsINC code: MMs00910817

Type: Neutral
Formula: C₁₈H₁₆N₂OS

SMILES:

S(CC(=O)N1CCc2c1cccc2)c1c2c([nH]c1)cccc2

InChI:

InChI=1/C18H16N2OS/c21-18(20-10-9-13-5-1-4-8-16(13)20)12-22-17-11-19-15-7-3-2-6-14(15)17/h1-8,11,19H,9-10,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2832 kcal/mol

Physical Properties
Molecular Weight: 308.405 g/mol	logS: -4.77049	SlogP: 3.84927	Reactive groups: 0

Topological Properties
Globularity: 0.00706	Sterimol/B1: 2.37868	Sterimol/B2: 2.38383	Sterimol/B3: 2.45499
Sterimol/B4: 7.1824	Sterimol/L: 16.8671

Surface and Volume Properties
Accessible surface: 543.683	Positive charged surface: 304.929	Negative charged surface: 233.194	Volume: 295.375
Hydrophobic surface: 433.075	Hydrophilic surface: 110.608

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.