MMsINC Database Search


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MMsINC code: MMs00616418

Type: Neutral
Formula: C₁₅H₁₅NOS

SMILES:

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

InChI:

InChI=1/C15H15NOS/c1-12(13-6-3-2-4-7-13)16-15(17)10-9-14-8-5-11-18-14/h2-12H,1H3,(H,16,17)/b10-9+/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.8411 kcal/mol

Physical Properties
Molecular Weight: 257.357 g/mol	logS: -3.93861	SlogP: 3.7342	Reactive groups: 0

Topological Properties
Globularity: 0.0488072	Sterimol/B1: 2.16678	Sterimol/B2: 2.33302	Sterimol/B3: 4.74834
Sterimol/B4: 6.22076	Sterimol/L: 16.3725

Surface and Volume Properties
Accessible surface: 514.401	Positive charged surface: 250.909	Negative charged surface: 263.491	Volume: 256
Hydrophobic surface: 454.83	Hydrophilic surface: 59.571

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.