MMsINC Database Search


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MMsINC code: MMs02540573

Type: Neutral
Formula: C₂₀H₁₉N₃O₄S

SMILES:

S(CC(=O)Nc1ccc(OC)cc1)C1=[NH+]C([O-])=C(Cc2ccccc2)C(=O)N1

InChI:

InChI=1/C20H19N3O4S/c1-27-15-9-7-14(8-10-15)21-17(24)12-28-20-22-18(25)16(19(26)23-20)11-13-5-3-2-4-6-13/h2-10H,11-12H2,1H3,(H,21,24)(H2,22,23,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.5717 kcal/mol

Physical Properties
Molecular Weight: 397.455 g/mol	logS: -5.79956	SlogP: 0.81807	Reactive groups: 0

Topological Properties
Globularity: 0.0275929	Sterimol/B1: 3.50865	Sterimol/B2: 4.09666	Sterimol/B3: 4.23479
Sterimol/B4: 6.01951	Sterimol/L: 21.5259

Surface and Volume Properties
Accessible surface: 665.785	Positive charged surface: 402.772	Negative charged surface: 263.012	Volume: 356.875
Hydrophobic surface: 475.218	Hydrophilic surface: 190.567

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 1	Basic groups: 2
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.