MMsINC Database Search


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MMsINC code: MMs01575848

Type: Neutral
Formula: C₁₆H₁₉NOS₂

SMILES:

s1cccc1C(NC(=O)CSc1cc(ccc1C)C)C

InChI:

InChI=1/C16H19NOS2/c1-11-6-7-12(2)15(9-11)20-10-16(18)17-13(3)14-5-4-8-19-14/h4-9,13H,10H2,1-3H3,(H,17,18)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.6214 kcal/mol

Physical Properties
Molecular Weight: 305.466 g/mol	logS: -5.11502	SlogP: 4.42994	Reactive groups: 0

Topological Properties
Globularity: 0.0419004	Sterimol/B1: 1.9714	Sterimol/B2: 3.50126	Sterimol/B3: 3.60708
Sterimol/B4: 7.68144	Sterimol/L: 16.6866

Surface and Volume Properties
Accessible surface: 575.202	Positive charged surface: 313.84	Negative charged surface: 261.362	Volume: 298
Hydrophobic surface: 494.213	Hydrophilic surface: 80.989

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