MMsINC Database Search


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MMsINC code: MMs02555660

Type: Neutral
Formula: C₂₀H₁₉N₃O₄S

SMILES:

S(=O)(=O)(NCc1ccc(cc1)C(=O)Nc1cccnc1)c1cc(OC)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4065 kcal/mol

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

Topological Properties
Globularity: 0.041606	Sterimol/B1: 2.21291	Sterimol/B2: 2.40942	Sterimol/B3: 5.58888
Sterimol/B4: 7.2912	Sterimol/L: 21.5441

Surface and Volume Properties
Accessible surface: 663.89	Positive charged surface: 410.264	Negative charged surface: 253.627	Volume: 358.375
Hydrophobic surface: 517.589	Hydrophilic surface: 146.301

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.