MMsINC Database Search


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MMsINC code: MMs02835319

Type: Neutral
Formula: C₂₀H₂₁NO₄S

SMILES:

S(=O)(=O)(\C(=C/c1cccc(OC)c1OC(C)C)\C#N)c1ccc(cc1)C

InChI:

InChI=1/C20H21NO4S/c1-14(2)25-20-16(6-5-7-19(20)24-4)12-18(13-21)26(22,23)17-10-8-15(3)9-11-17/h5-12,14H,1-4H3/b18-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.937 kcal/mol

Physical Properties
Molecular Weight: 371.457 g/mol	logS: -5.47131	SlogP: 4.1292	Reactive groups: 0

Topological Properties
Globularity: 0.067847	Sterimol/B1: 3.2823	Sterimol/B2: 4.17361	Sterimol/B3: 5.30845
Sterimol/B4: 5.99598	Sterimol/L: 17.5964

Surface and Volume Properties
Accessible surface: 626.503	Positive charged surface: 365.508	Negative charged surface: 260.994	Volume: 353.75
Hydrophobic surface: 485.186	Hydrophilic surface: 141.317

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.