MMsINC Database Search


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MMsINC code: MMs00216765

Type: Neutral
Formula: C₁₉H₁₅NO₃S

SMILES:

S(=O)(=O)(\C(=C/C1=Cc2c(OC1C)cccc2)\C#N)c1ccccc1

InChI:

InChI=1/C19H15NO3S/c1-14-16(11-15-7-5-6-10-19(15)23-14)12-18(13-20)24(21,22)17-8-3-2-4-9-17/h2-12,14H,1H3/b18-12-/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.283 kcal/mol

Physical Properties
Molecular Weight: 337.399 g/mol	logS: -5.28405	SlogP: 3.73228	Reactive groups: 0

Topological Properties
Globularity: 0.194502	Sterimol/B1: 2.35896	Sterimol/B2: 3.10942	Sterimol/B3: 5.86477
Sterimol/B4: 6.58875	Sterimol/L: 14.7592

Surface and Volume Properties
Accessible surface: 542.539	Positive charged surface: 275.889	Negative charged surface: 266.649	Volume: 312
Hydrophobic surface: 415.863	Hydrophilic surface: 126.676

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.