MMsINC Database Search


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MMsINC code: MMs01526415

Type: Neutral
Formula: C₁₅H₁₇NO₂S

SMILES:

s1cccc1C1NCCc2c1cc(OC)c(OC)c2

InChI:

InChI=1/C15H17NO2S/c1-17-12-8-10-5-6-16-15(14-4-3-7-19-14)11(10)9-13(12)18-2/h3-4,7-9,15-16H,5-6H2,1-2H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9734 kcal/mol

Physical Properties
Molecular Weight: 275.372 g/mol	logS: -2.98458	SlogP: 3.09587	Reactive groups: 0

Topological Properties
Globularity: 0.110583	Sterimol/B1: 3.48757	Sterimol/B2: 3.66618	Sterimol/B3: 5.22958
Sterimol/B4: 6.74481	Sterimol/L: 13.4711

Surface and Volume Properties
Accessible surface: 492.828	Positive charged surface: 360.605	Negative charged surface: 132.222	Volume: 264.25
Hydrophobic surface: 452.648	Hydrophilic surface: 40.18

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01526416
ENAMINE-ZINC03702896