MMsINC Database Search


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MMsINC code: MMs00703955

Type: Neutral
Formula: C₁₈H₂₁NO₂S

SMILES:

S(C)c1ccccc1C(=O)NCCOc1c(cccc1C)C

InChI:

InChI=1/C18H21NO2S/c1-13-7-6-8-14(2)17(13)21-12-11-19-18(20)15-9-4-5-10-16(15)22-3/h4-10H,11-12H2,1-3H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7394 kcal/mol

Physical Properties
Molecular Weight: 315.437 g/mol	logS: -4.71807	SlogP: 3.83414	Reactive groups: 0

Topological Properties
Globularity: 0.030935	Sterimol/B1: 2.84919	Sterimol/B2: 2.86933	Sterimol/B3: 3.83521
Sterimol/B4: 6.45286	Sterimol/L: 16.9608

Surface and Volume Properties
Accessible surface: 574.083	Positive charged surface: 337.079	Negative charged surface: 237.004	Volume: 315.25
Hydrophobic surface: 512.111	Hydrophilic surface: 61.972

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.