MMsINC Database Search


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MMsINC code: MMs03620213

Type: Neutral
Formula: C₁₉H₁₆N₂O₃S

SMILES:

S=C(Nc1cc2C=CC(Oc2cc1)=O)NC(=O)c1ccc(cc1)CC

InChI:

InChI=1/C19H16N2O3S/c1-2-12-3-5-13(6-4-12)18(23)21-19(25)20-15-8-9-16-14(11-15)7-10-17(22)24-16/h3-11H,2H2,1H3,(H2,20,21,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.289 kcal/mol

Physical Properties
Molecular Weight: 352.414 g/mol	logS: -7.19362	SlogP: 3.30797	Reactive groups: 0

Topological Properties
Globularity: 0.0224983	Sterimol/B1: 2.31853	Sterimol/B2: 3.8414	Sterimol/B3: 4.72279
Sterimol/B4: 4.98364	Sterimol/L: 20.6725

Surface and Volume Properties
Accessible surface: 598.851	Positive charged surface: 323.739	Negative charged surface: 275.111	Volume: 322.875
Hydrophobic surface: 404.513	Hydrophilic surface: 194.338

Pharmacophoric Properties
Hydrogen bond donors: 2	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.