MMsINC Database Search


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MMsINC code: MMs00522255

Type: Neutral
Formula: C₂₀H₁₉NOS

SMILES:

s1cccc1CCNC(=O)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H19NOS/c22-20(21-14-13-18-12-7-15-23-18)19(16-8-3-1-4-9-16)17-10-5-2-6-11-17/h1-12,15,19H,13-14H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5063 kcal/mol

Physical Properties
Molecular Weight: 321.444 g/mol	logS: -4.87098	SlogP: 4.23887	Reactive groups: 0

Topological Properties
Globularity: 0.11734	Sterimol/B1: 2.48693	Sterimol/B2: 3.42901	Sterimol/B3: 4.35682
Sterimol/B4: 8.61195	Sterimol/L: 16.2048

Surface and Volume Properties
Accessible surface: 600.914	Positive charged surface: 327.804	Negative charged surface: 273.11	Volume: 321.875
Hydrophobic surface: 569.241	Hydrophilic surface: 31.673

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.