MMsINC Database Search


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MMsINC code: MMs02835162

Type: Neutral
Formula: C₁₉H₁₉NO₄S

SMILES:

S(=O)(=O)(\C(=C\c1cccc(OC)c1OC(C)C)\C#N)c1ccccc1

InChI:

InChI=1/C19H19NO4S/c1-14(2)24-19-15(8-7-11-18(19)23-3)12-17(13-20)25(21,22)16-9-5-4-6-10-16/h4-12,14H,1-3H3/b17-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.66 kcal/mol

Physical Properties
Molecular Weight: 357.43 g/mol	logS: -4.99739	SlogP: 3.82078	Reactive groups: 0

Topological Properties
Globularity: 0.0750435	Sterimol/B1: 3.69932	Sterimol/B2: 4.07388	Sterimol/B3: 4.56382
Sterimol/B4: 7.1369	Sterimol/L: 16.48

Surface and Volume Properties
Accessible surface: 595.772	Positive charged surface: 336.991	Negative charged surface: 258.781	Volume: 335.375
Hydrophobic surface: 448.173	Hydrophilic surface: 147.599

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.