MMsINC Database Search


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MMsINC code: MMs03501268

Type: Neutral
Formula: C₂₀H₂₁NO₄S

SMILES:

S(=O)(=O)(\C(=C/c1cc(OCC)c(OCC)cc1)\C#N)c1ccc(cc1)C

InChI:

InChI=1/C20H21NO4S/c1-4-24-19-11-8-16(13-20(19)25-5-2)12-18(14-21)26(22,23)17-9-6-15(3)7-10-17/h6-13H,4-5H2,1-3H3/b18-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.871 kcal/mol

Physical Properties
Molecular Weight: 371.457 g/mol	logS: -5.47131	SlogP: 4.1308	Reactive groups: 0

Topological Properties
Globularity: 0.157943	Sterimol/B1: 2.39466	Sterimol/B2: 2.53621	Sterimol/B3: 7.96969
Sterimol/B4: 8.70842	Sterimol/L: 16.9128

Surface and Volume Properties
Accessible surface: 654.614	Positive charged surface: 398.988	Negative charged surface: 255.626	Volume: 350.5
Hydrophobic surface: 494.274	Hydrophilic surface: 160.34

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.