MMsINC Database Search


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MMsINC code: MMs00125092

Type: Neutral
Formula: C₁₆H₁₆N₂OS

SMILES:

S=C(Nc1cc(ccc1)C(=O)C)NCc1ccccc1

InChI:

InChI=1/C16H16N2OS/c1-12(19)14-8-5-9-15(10-14)18-16(20)17-11-13-6-3-2-4-7-13/h2-10H,11H2,1H3,(H2,17,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.1151 kcal/mol

Physical Properties
Molecular Weight: 284.383 g/mol	logS: -4.725	SlogP: 3.6422	Reactive groups: 0

Topological Properties
Globularity: 0.0337348	Sterimol/B1: 2.7141	Sterimol/B2: 3.4547	Sterimol/B3: 3.5925
Sterimol/B4: 6.25125	Sterimol/L: 17.1049

Surface and Volume Properties
Accessible surface: 537.614	Positive charged surface: 295.695	Negative charged surface: 241.92	Volume: 278.5
Hydrophobic surface: 410.486	Hydrophilic surface: 127.128

Pharmacophoric Properties
Hydrogen bond donors: 2	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.