MMsINC Database Search


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MMsINC code: MMs00725555

Type: Neutral
Formula: C₁₇H₂₂N₂OS

SMILES:

S(CCCOc1cc(ccc1)C(C)(C)C)c1ncccn1

InChI:

InChI=1/C17H22N2OS/c1-17(2,3)14-7-4-8-15(13-14)20-11-6-12-21-16-18-9-5-10-19-16/h4-5,7-10,13H,6,11-12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7351 kcal/mol

Physical Properties
Molecular Weight: 302.442 g/mol	logS: -5.97695	SlogP: 4.3353	Reactive groups: 0

Topological Properties
Globularity: 0.0222342	Sterimol/B1: 3.6236	Sterimol/B2: 3.62471	Sterimol/B3: 3.92389
Sterimol/B4: 4.89353	Sterimol/L: 19.601

Surface and Volume Properties
Accessible surface: 596.992	Positive charged surface: 406.06	Negative charged surface: 190.932	Volume: 311.25
Hydrophobic surface: 470.869	Hydrophilic surface: 126.123

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.