MMsINC Database Search


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MMsINC code: MMs03404257

Type: Neutral
Formula: C₁₉H₁₅NO₃S

SMILES:

S1\C(=C\C(=C/c2ccccc2)\C)\C(=O)N(c2ccc(O)cc2)C1=O

InChI:

InChI=1/C19H15NO3S/c1-13(11-14-5-3-2-4-6-14)12-17-18(22)20(19(23)24-17)15-7-9-16(21)10-8-15/h2-12,21H,1H3/b13-11+,17-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.456 kcal/mol

Physical Properties
Molecular Weight: 337.399 g/mol	logS: -5.59625	SlogP: 4.5794	Reactive groups: 0

Topological Properties
Globularity: 0.129962	Sterimol/B1: 2.44265	Sterimol/B2: 4.24285	Sterimol/B3: 5.37453
Sterimol/B4: 6.8318	Sterimol/L: 13.9761

Surface and Volume Properties
Accessible surface: 564	Positive charged surface: 291.375	Negative charged surface: 272.624	Volume: 309.875
Hydrophobic surface: 416.286	Hydrophilic surface: 147.714

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.