MMsINC Database Search


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MMsINC code: MMs03606961

Type: Neutral
Formula: C₂₀H₁₉N₃O₄S

SMILES:

S(=O)(=O)(NCc1cccnc1)c1cc(ccc1OC)C(=O)Nc1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4349 kcal/mol

Physical Properties
Molecular Weight: 397.455 g/mol	logS: -3.75299	SlogP: 3.0874	Reactive groups: 0

Topological Properties
Globularity: 0.082554	Sterimol/B1: 2.29737	Sterimol/B2: 3.93329	Sterimol/B3: 5.13146
Sterimol/B4: 7.34838	Sterimol/L: 19.7639

Surface and Volume Properties
Accessible surface: 653.858	Positive charged surface: 389.166	Negative charged surface: 264.691	Volume: 358.875
Hydrophobic surface: 518.01	Hydrophilic surface: 135.848

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.