MMsINC Database Search


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MMsINC code: MMs00909522

Type: Neutral
Formula: C₁₆H₁₈N₂OS

SMILES:

S(CCc1ncccc1)CC(=O)Nc1ccccc1C

InChI:

InChI=1/C16H18N2OS/c1-13-6-2-3-8-15(13)18-16(19)12-20-11-9-14-7-4-5-10-17-14/h2-8,10H,9,11-12H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0014 kcal/mol

Physical Properties
Molecular Weight: 286.399 g/mol	logS: -3.46347	SlogP: 3.30439	Reactive groups: 0

Topological Properties
Globularity: 0.0147722	Sterimol/B1: 1.969	Sterimol/B2: 2.64968	Sterimol/B3: 3.33766
Sterimol/B4: 6.79525	Sterimol/L: 18.8192

Surface and Volume Properties
Accessible surface: 563.858	Positive charged surface: 360.892	Negative charged surface: 202.966	Volume: 288.375
Hydrophobic surface: 492.622	Hydrophilic surface: 71.236

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.