MMsINC Database Search


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MMsINC code: MMs00135348

Type: Neutral
Formula: C₁₉H₁₄N₂O₂S

SMILES:

s1cccc1C(=O)Nc1ccc(cc1)-c1oc2cc(ccc2n1)C

InChI:

InChI=1/C19H14N2O2S/c1-12-4-9-15-16(11-12)23-19(21-15)13-5-7-14(8-6-13)20-18(22)17-3-2-10-24-17/h2-11H,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.827 kcal/mol

Physical Properties
Molecular Weight: 334.399 g/mol	logS: -6.95113	SlogP: 5.11702	Reactive groups: 0

Topological Properties
Globularity: 0.00636284	Sterimol/B1: 2.42065	Sterimol/B2: 3.05075	Sterimol/B3: 3.4871
Sterimol/B4: 4.97725	Sterimol/L: 20.6806

Surface and Volume Properties
Accessible surface: 591.336	Positive charged surface: 300.364	Negative charged surface: 290.972	Volume: 306.875
Hydrophobic surface: 513.288	Hydrophilic surface: 78.048

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.