MMsINC Database Search


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MMsINC code: MMs00828633

Type: Neutral
Formula: C₁₉H₁₅NO₂S₂

SMILES:

S1\C(=C/C(=C\c2ccccc2)/C)\C(=O)N(c2cc(O)ccc2)C1=S

InChI:

InChI=1/C19H15NO2S2/c1-13(10-14-6-3-2-4-7-14)11-17-18(22)20(19(23)24-17)15-8-5-9-16(21)12-15/h2-12,21H,1H3/b13-10+,17-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.845 kcal/mol

Physical Properties
Molecular Weight: 353.466 g/mol	logS: -6.84953	SlogP: 4.7443	Reactive groups: 0

Topological Properties
Globularity: 0.0384163	Sterimol/B1: 3.26016	Sterimol/B2: 3.85092	Sterimol/B3: 4.36043
Sterimol/B4: 4.85582	Sterimol/L: 18.7384

Surface and Volume Properties
Accessible surface: 589.096	Positive charged surface: 279.987	Negative charged surface: 309.109	Volume: 321.5
Hydrophobic surface: 416.53	Hydrophilic surface: 172.566

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.