MMsINC Database Search


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MMsINC code: MMs00629245

Type: Neutral
Formula: C₂₀H₁₇NOS

SMILES:

s1cccc1\C=C\C(=O)NC(c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H17NOS/c22-19(14-13-18-12-7-15-23-18)21-20(16-8-3-1-4-9-16)17-10-5-2-6-11-17/h1-15,20H,(H,21,22)/b14-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6227 kcal/mol

Physical Properties
Molecular Weight: 319.428 g/mol	logS: -5.3793	SlogP: 4.7626	Reactive groups: 0

Topological Properties
Globularity: 0.112136	Sterimol/B1: 2.24534	Sterimol/B2: 4.01553	Sterimol/B3: 4.04916
Sterimol/B4: 9.17177	Sterimol/L: 15.99

Surface and Volume Properties
Accessible surface: 594.384	Positive charged surface: 278.939	Negative charged surface: 315.445	Volume: 316.875
Hydrophobic surface: 559.851	Hydrophilic surface: 34.533

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