MMsINC Database Search


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MMsINC code: MMs00729616

Type: Neutral
Formula: C₁₈H₂₁NO₂S

SMILES:

S(Cc1ccc(cc1)C(=O)NCCOC)c1ccc(cc1)C

InChI:

InChI=1/C18H21NO2S/c1-14-3-9-17(10-4-14)22-13-15-5-7-16(8-6-15)18(20)19-11-12-21-2/h3-10H,11-13H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6234 kcal/mol

Physical Properties
Molecular Weight: 315.437 g/mol	logS: -4.93687	SlogP: 3.92992	Reactive groups: 0

Topological Properties
Globularity: 0.0287448	Sterimol/B1: 3.00301	Sterimol/B2: 4.17634	Sterimol/B3: 4.37157
Sterimol/B4: 5.53856	Sterimol/L: 20.2763

Surface and Volume Properties
Accessible surface: 616.915	Positive charged surface: 401.023	Negative charged surface: 215.892	Volume: 317.5
Hydrophobic surface: 534.27	Hydrophilic surface: 82.645

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.