MMsINC Database Search


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MMsINC code: MMs00127026

Type: Neutral
Formula: C₁₈H₂₁NOS

SMILES:

S(Cc1ccccc1C)CC(=O)NCCc1ccccc1

InChI:

InChI=1/C18H21NOS/c1-15-7-5-6-10-17(15)13-21-14-18(20)19-12-11-16-8-3-2-4-9-16/h2-10H,11-14H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4761 kcal/mol

Physical Properties
Molecular Weight: 299.438 g/mol	logS: -4.82618	SlogP: 3.85349	Reactive groups: 0

Topological Properties
Globularity: 0.0390521	Sterimol/B1: 2.21964	Sterimol/B2: 3.18852	Sterimol/B3: 3.40387
Sterimol/B4: 6.30127	Sterimol/L: 19.782

Surface and Volume Properties
Accessible surface: 599.701	Positive charged surface: 364.32	Negative charged surface: 235.381	Volume: 309.625
Hydrophobic surface: 522.768	Hydrophilic surface: 76.933

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.