MMsINC Database Search


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MMsINC code: MMs03712870

Type: Neutral
Formula: C₁₆H₁₆N₂OS

SMILES:

S=C(NC(=O)NC(C)c1ccccc1)c1ccccc1

InChI:

InChI=1/C16H16N2OS/c1-12(13-8-4-2-5-9-13)17-16(19)18-15(20)14-10-6-3-7-11-14/h2-12H,1H3,(H2,17,18,19,20)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7555 kcal/mol

Physical Properties
Molecular Weight: 284.383 g/mol	logS: -5.10793	SlogP: 3.518	Reactive groups: 0

Topological Properties
Globularity: 0.0638923	Sterimol/B1: 2.18519	Sterimol/B2: 3.46912	Sterimol/B3: 5.12504
Sterimol/B4: 6.13393	Sterimol/L: 16.3085

Surface and Volume Properties
Accessible surface: 542.415	Positive charged surface: 282.112	Negative charged surface: 260.302	Volume: 279.25
Hydrophobic surface: 419.17	Hydrophilic surface: 123.245

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.