MMsINC Database Search


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MMsINC code: MMs00683688

Type: Neutral
Formula: C₁₉H₁₄N₂O₂S

SMILES:

S1\C(=C/c2c3c([nH]c2C)cccc3)\C(=O)N(c2ccccc2)C1=O

InChI:

InChI=1/C19H14N2O2S/c1-12-15(14-9-5-6-10-16(14)20-12)11-17-18(22)21(19(23)24-17)13-7-3-2-4-8-13/h2-11,20H,1H3/b17-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.1164 kcal/mol

Physical Properties
Molecular Weight: 334.399 g/mol	logS: -5.41182	SlogP: 4.71722	Reactive groups: 0

Topological Properties
Globularity: 0.0400577	Sterimol/B1: 2.3858	Sterimol/B2: 3.02248	Sterimol/B3: 4.23067
Sterimol/B4: 7.6108	Sterimol/L: 17.4928

Surface and Volume Properties
Accessible surface: 559.263	Positive charged surface: 280.267	Negative charged surface: 272.682	Volume: 307
Hydrophobic surface: 435.72	Hydrophilic surface: 123.543

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.