MMsINC Database Search


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MMsINC code: MMs03394393

Type: Neutral
Formula: C₁₉H₁₆N₂O₂S

SMILES:

S1\C(=C/C=C\c2ccccc2)\C(=O)N=C1N(C)c1ccc(O)cc1

InChI:

InChI=1/C19H16N2O2S/c1-21(15-10-12-16(22)13-11-15)19-20-18(23)17(24-19)9-5-8-14-6-3-2-4-7-14/h2-13,22H,1H3/b8-5-,17-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.098 kcal/mol

Physical Properties
Molecular Weight: 336.415 g/mol	logS: -5.36062	SlogP: 4.0551	Reactive groups: 0

Topological Properties
Globularity: 0.0337991	Sterimol/B1: 2.14037	Sterimol/B2: 2.4484	Sterimol/B3: 4.35119
Sterimol/B4: 6.97716	Sterimol/L: 18.9813

Surface and Volume Properties
Accessible surface: 598.134	Positive charged surface: 341.1	Negative charged surface: 257.034	Volume: 318.875
Hydrophobic surface: 456.981	Hydrophilic surface: 141.153

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.