MMsINC Database Search


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MMsINC code: MMs00654825

Type: Neutral
Formula: C₂₁H₂₁NOS

SMILES:

s1cccc1CC(=O)NCCC(c1ccccc1)c1ccccc1

InChI:

InChI=1/C21H21NOS/c23-21(16-19-12-7-15-24-19)22-14-13-20(17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-12,15,20H,13-14,16H2,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5412 kcal/mol

Physical Properties
Molecular Weight: 335.471 g/mol	logS: -5.07275	SlogP: 4.62897	Reactive groups: 0

Topological Properties
Globularity: 0.0900637	Sterimol/B1: 2.52619	Sterimol/B2: 3.5003	Sterimol/B3: 4.26477
Sterimol/B4: 8.00124	Sterimol/L: 18.0093

Surface and Volume Properties
Accessible surface: 630.41	Positive charged surface: 354.589	Negative charged surface: 275.822	Volume: 338.875
Hydrophobic surface: 586.209	Hydrophilic surface: 44.201

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.