MMsINC Database Search


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MMsINC code: MMs03552034

Type: Neutral
Formula: C₁₉H₁₉NO₃S

SMILES:

S(=O)(=O)(\C(=C\c1cc(OC(C)C)ccc1)\C#N)c1ccc(cc1)C

InChI:

InChI=1/C19H19NO3S/c1-14(2)23-17-6-4-5-16(11-17)12-19(13-20)24(21,22)18-9-7-15(3)8-10-18/h4-12,14H,1-3H3/b19-12-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.7282 kcal/mol

Physical Properties
Molecular Weight: 341.431 g/mol	logS: -5.42093	SlogP: 4.1206	Reactive groups: 0

Topological Properties
Globularity: 0.0619892	Sterimol/B1: 2.23963	Sterimol/B2: 3.88734	Sterimol/B3: 3.91354
Sterimol/B4: 8.03193	Sterimol/L: 16.8669

Surface and Volume Properties
Accessible surface: 600.691	Positive charged surface: 335.409	Negative charged surface: 265.281	Volume: 326.75
Hydrophobic surface: 452.304	Hydrophilic surface: 148.387

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.