MMsINC Database Search


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MMsINC code: MMs02932684

Type: Neutral
Formula: C₁₆H₂₀N₂OS

SMILES:

S(CCOc1cc(ccc1C(C)C)C)c1ncccn1

InChI:

InChI=1/C16H20N2OS/c1-12(2)14-6-5-13(3)11-15(14)19-9-10-20-16-17-7-4-8-18-16/h4-8,11-12H,9-10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.8203 kcal/mol

Physical Properties
Molecular Weight: 288.415 g/mol	logS: -5.42043	SlogP: 4.07952	Reactive groups: 0

Topological Properties
Globularity: 0.0361685	Sterimol/B1: 2.06201	Sterimol/B2: 3.62116	Sterimol/B3: 3.62746
Sterimol/B4: 8.81192	Sterimol/L: 16.3183

Surface and Volume Properties
Accessible surface: 573.879	Positive charged surface: 392.419	Negative charged surface: 181.461	Volume: 293.125
Hydrophobic surface: 468.471	Hydrophilic surface: 105.408

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.