MMsINC Database Search


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MMsINC code: MMs00731570

Type: Neutral
Formula: C₁₇H₂₅NOS

SMILES:

S(CCCCCCOc1ccccc1C(C)(C)C)C#N

InChI:

InChI=1/C17H25NOS/c1-17(2,3)15-10-6-7-11-16(15)19-12-8-4-5-9-13-20-14-18/h6-7,10-11H,4-5,8-9,12-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1742 kcal/mol

Physical Properties
Molecular Weight: 291.459 g/mol	logS: -5.37368	SlogP: 5.13758	Reactive groups: 0

Topological Properties
Globularity: 0.0352512	Sterimol/B1: 2.62995	Sterimol/B2: 3.61736	Sterimol/B3: 3.63091
Sterimol/B4: 7.31212	Sterimol/L: 18.829

Surface and Volume Properties
Accessible surface: 596.762	Positive charged surface: 375.628	Negative charged surface: 221.134	Volume: 314.25
Hydrophobic surface: 417.561	Hydrophilic surface: 179.201

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.