MMsINC Database Search


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MMsINC code: MMs00987728

Type: Neutral
Formula: C₂₀H₂₅NO₂S

SMILES:

s1cc(c2CCCCCc12)C(=O)NCCc1ccc(OCC)cc1

InChI:

InChI=1/C20H25NO2S/c1-2-23-16-10-8-15(9-11-16)12-13-21-20(22)18-14-24-19-7-5-3-4-6-17(18)19/h8-11,14H,2-7,12-13H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2699 kcal/mol

Physical Properties
Molecular Weight: 343.491 g/mol	logS: -4.99575	SlogP: 4.38811	Reactive groups: 0

Topological Properties
Globularity: 0.0331796	Sterimol/B1: 2.70168	Sterimol/B2: 3.25214	Sterimol/B3: 4.1908
Sterimol/B4: 6.45245	Sterimol/L: 20.4385

Surface and Volume Properties
Accessible surface: 636.426	Positive charged surface: 415.686	Negative charged surface: 220.739	Volume: 343.375
Hydrophobic surface: 570.349	Hydrophilic surface: 66.077

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.