MMsINC Database Search


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MMsINC code: MMs00729220

Type: Neutral
Formula: C₁₈H₂₁NO₂S

SMILES:

S(CCOC)c1ccccc1C(=O)NCCc1ccccc1

InChI:

InChI=1/C18H21NO2S/c1-21-13-14-22-17-10-6-5-9-16(17)18(20)19-12-11-15-7-3-2-4-8-15/h2-10H,11-14H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.22 kcal/mol

Physical Properties
Molecular Weight: 315.437 g/mol	logS: -4.52442	SlogP: 3.39757	Reactive groups: 0

Topological Properties
Globularity: 0.033619	Sterimol/B1: 2.02972	Sterimol/B2: 3.61688	Sterimol/B3: 3.61826
Sterimol/B4: 9.68146	Sterimol/L: 18.8703

Surface and Volume Properties
Accessible surface: 613.693	Positive charged surface: 406.408	Negative charged surface: 207.285	Volume: 316.25
Hydrophobic surface: 547.482	Hydrophilic surface: 66.211

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

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Ions/Tautomers related molecules: no related molecules available.