MMsINC Database Search


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MMsINC code: MMs01673926

Type: Neutral
Formula: C₁₈H₂₁NO₂S

SMILES:

S(CCCC(=O)NCc1cc(OC)ccc1)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9108 kcal/mol

Physical Properties
Molecular Weight: 315.437 g/mol	logS: -4.48082	SlogP: 4.1503	Reactive groups: 0

Topological Properties
Globularity: 0.0320625	Sterimol/B1: 2.35127	Sterimol/B2: 2.39553	Sterimol/B3: 5.20089
Sterimol/B4: 6.23827	Sterimol/L: 20.8181

Surface and Volume Properties
Accessible surface: 622.823	Positive charged surface: 400.678	Negative charged surface: 222.144	Volume: 315.375
Hydrophobic surface: 526.316	Hydrophilic surface: 96.507

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.