MMsINC Database Search


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MMsINC code: MMs00987599

Type: Neutral
Formula: C₁₇H₁₉NOS

SMILES:

s1cc(c2CCCCCc12)C(=O)NCc1ccccc1

InChI:

InChI=1/C17H19NOS/c19-17(18-11-13-7-3-1-4-8-13)15-12-20-16-10-6-2-5-9-14(15)16/h1,3-4,7-8,12H,2,5-6,9-11H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9942 kcal/mol

Physical Properties
Molecular Weight: 285.411 g/mol	logS: -4.55669	SlogP: 4.21334	Reactive groups: 0

Topological Properties
Globularity: 0.0562686	Sterimol/B1: 3.59615	Sterimol/B2: 3.68477	Sterimol/B3: 4.26728
Sterimol/B4: 4.42787	Sterimol/L: 16.6169

Surface and Volume Properties
Accessible surface: 536.299	Positive charged surface: 321.613	Negative charged surface: 214.686	Volume: 283.625
Hydrophobic surface: 497.835	Hydrophilic surface: 38.464

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.