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MMsINC code: MMs00620248

Type: Neutral
Formula: C₁₉H₁₇NOS

SMILES:

s1cc(c2CCCCc12)C(=O)Nc1c2c(ccc1)cccc2

InChI:

InChI=1/C19H17NOS/c21-19(16-12-22-18-11-4-3-9-15(16)18)20-17-10-5-7-13-6-1-2-8-14(13)17/h1-2,5-8,10,12H,3-4,9,11H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.111 kcal/mol

Physical Properties
Molecular Weight: 307.417 g/mol	logS: -5.97531	SlogP: 5.03234	Reactive groups: 0

Topological Properties
Globularity: 0.0246208	Sterimol/B1: 2.83814	Sterimol/B2: 3.45943	Sterimol/B3: 3.76894
Sterimol/B4: 6.283	Sterimol/L: 16.3716

Surface and Volume Properties
Accessible surface: 537.37	Positive charged surface: 300.188	Negative charged surface: 226.825	Volume: 297
Hydrophobic surface: 516.058	Hydrophilic surface: 21.312

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.