MMsINC Database Search


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MMsINC code: MMs01743475

Type: Neutral
Formula: C₁₆H₂₀N₂O₂S

SMILES:

S=C1NC(Cc2ccc(O)cc2)C(=O)N1C1CCCCC1

InChI:

InChI=1/C16H20N2O2S/c19-13-8-6-11(7-9-13)10-14-15(20)18(16(21)17-14)12-4-2-1-3-5-12/h6-9,12,14,19H,1-5,10H2,(H,17,21)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.2058 kcal/mol

Physical Properties
Molecular Weight: 304.414 g/mol	logS: -4.20801	SlogP: 2.35267	Reactive groups: 0

Topological Properties
Globularity: 0.0614026	Sterimol/B1: 3.02995	Sterimol/B2: 3.29635	Sterimol/B3: 4.0023
Sterimol/B4: 5.258	Sterimol/L: 16.8959

Surface and Volume Properties
Accessible surface: 528.539	Positive charged surface: 326.331	Negative charged surface: 202.209	Volume: 292
Hydrophobic surface: 372.884	Hydrophilic surface: 155.655

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.