MMsINC Database Search


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MMsINC code: MMs00598684

Type: Neutral
Formula: C₁₇H₁₉NOS

SMILES:

S(Cc1ccccc1C)CC(=O)NCc1ccccc1

InChI:

InChI=1/C17H19NOS/c1-14-7-5-6-10-16(14)12-20-13-17(19)18-11-15-8-3-2-4-9-15/h2-10H,11-13H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4399 kcal/mol

Physical Properties
Molecular Weight: 285.411 g/mol	logS: -4.76471	SlogP: 4.07742	Reactive groups: 0

Topological Properties
Globularity: 0.0314712	Sterimol/B1: 2.23419	Sterimol/B2: 2.90783	Sterimol/B3: 3.77807
Sterimol/B4: 6.2867	Sterimol/L: 18.959

Surface and Volume Properties
Accessible surface: 571.616	Positive charged surface: 340.848	Negative charged surface: 230.768	Volume: 292
Hydrophobic surface: 490.726	Hydrophilic surface: 80.89

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.