MMsINC Database Search


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MMsINC code: MMs00907706

Type: Neutral
Formula: C₁₆H₁₆N₂OS

SMILES:

S(CC=C)c1ncccc1C(=O)NCc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.865 kcal/mol

Physical Properties
Molecular Weight: 284.383 g/mol	logS: -3.86966	SlogP: 3.5561	Reactive groups: 0

Topological Properties
Globularity: 0.0503198	Sterimol/B1: 2.37791	Sterimol/B2: 3.14884	Sterimol/B3: 4.20487
Sterimol/B4: 7.72023	Sterimol/L: 17.292

Surface and Volume Properties
Accessible surface: 549.339	Positive charged surface: 335.627	Negative charged surface: 213.713	Volume: 282.25
Hydrophobic surface: 423.663	Hydrophilic surface: 125.676

Pharmacophoric Properties
Hydrogen bond donors: 1	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.