MMsINC Database Search


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MMsINC code: MMs02761256

Type: Neutral
Formula: C₂₀H₁₉N₃O₄S

SMILES:

S(=O)(=O)(Nc1ccccc1)c1ccc(OCC(=O)NCc2cccnc2)cc1

InChI:

InChI=1/C20H19N3O4S/c24-20(22-14-16-5-4-12-21-13-16)15-27-18-8-10-19(11-9-18)28(25,26)23-17-6-2-1-3-7-17/h1-13,23H,14-15H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0975 kcal/mol

Physical Properties
Molecular Weight: 397.455 g/mol	logS: -3.77943	SlogP: 2.844	Reactive groups: 0

Topological Properties
Globularity: 0.062979	Sterimol/B1: 2.44745	Sterimol/B2: 3.78473	Sterimol/B3: 4.2983
Sterimol/B4: 7.6655	Sterimol/L: 19.621

Surface and Volume Properties
Accessible surface: 676.685	Positive charged surface: 407.831	Negative charged surface: 268.853	Volume: 360.25
Hydrophobic surface: 513.651	Hydrophilic surface: 163.034

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.