MMsINC Database Search


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MMsINC code: MMs00690340

Type: Neutral
Formula: C₁₉H₁₄N₂O₄S

SMILES:

S=C1NC(=O)C(=Cc2ccc(OC(=O)c3ccc(cc3)C)cc2)C(=O)N1

InChI:

InChI=1/C19H14N2O4S/c1-11-2-6-13(7-3-11)18(24)25-14-8-4-12(5-9-14)10-15-16(22)20-19(26)21-17(15)23/h2-10H,1H3,(H2,20,21,22,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8309 kcal/mol

Physical Properties
Molecular Weight: 366.397 g/mol	logS: -6.65236	SlogP: 2.12852	Reactive groups: 0

Topological Properties
Globularity: 0.0218784	Sterimol/B1: 2.71276	Sterimol/B2: 3.48513	Sterimol/B3: 4.20241
Sterimol/B4: 4.76661	Sterimol/L: 20.4281

Surface and Volume Properties
Accessible surface: 611.396	Positive charged surface: 310.556	Negative charged surface: 300.84	Volume: 324.625
Hydrophobic surface: 376.411	Hydrophilic surface: 234.985

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.