MMsINC Database Search


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MMsINC code: MMs01626925

Type: Neutral
Formula: C₁₅H₂₂N₂OS

SMILES:

S(C\C=C\1/CCCc2cc(OC)c(cc/12)C)C(N)N

InChI:

InChI=1/C15H22N2OS/c1-10-8-13-11(6-7-19-15(16)17)4-3-5-12(13)9-14(10)18-2/h6,8-9,15H,3-5,7,16-17H2,1-2H3/b11-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.3282 kcal/mol

Physical Properties
Molecular Weight: 278.42 g/mol	logS: -3.1037	SlogP: 2.65749	Reactive groups: 0

Topological Properties
Globularity: 0.0308286	Sterimol/B1: 2.14644	Sterimol/B2: 3.14715	Sterimol/B3: 3.35721
Sterimol/B4: 8.00903	Sterimol/L: 16.2585

Surface and Volume Properties
Accessible surface: 530.845	Positive charged surface: 392.338	Negative charged surface: 138.508	Volume: 282.25
Hydrophobic surface: 370.152	Hydrophilic surface: 160.693

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01626926
ENAMINE-ZINC05603691