MMsINC Database Search


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MMsINC code: MMs03210822

Type: Neutral
Formula: C₁₆H₁₅NOS

SMILES:

S1c2c(Nc3c1cccc3)cc(cc2)C(=O)CCC

InChI:

InChI=1/C16H15NOS/c1-2-5-14(18)11-8-9-16-13(10-11)17-12-6-3-4-7-15(12)19-16/h3-4,6-10,17H,2,5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1972 kcal/mol

Physical Properties
Molecular Weight: 269.368 g/mol	logS: -4.63851	SlogP: 4.8776	Reactive groups: 0

Topological Properties
Globularity: 0.0152998	Sterimol/B1: 2.3982	Sterimol/B2: 3.02045	Sterimol/B3: 4.02372
Sterimol/B4: 4.56494	Sterimol/L: 17.2756

Surface and Volume Properties
Accessible surface: 502.274	Positive charged surface: 297.845	Negative charged surface: 204.43	Volume: 263.375
Hydrophobic surface: 395.693	Hydrophilic surface: 106.581

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.