MMsINC Database Search


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MMsINC code: MMs00209044

Type: Neutral
Formula: C₂₂H₂₄N₄O₄S

SMILES:

S(=O)(=O)(Nc1nc(cc(n1)C)C)c1ccc(NC(=O)c2ccc(OC(C)C)cc2)cc1

InChI:

InChI=1/C22H24N4O4S/c1-14(2)30-19-9-5-17(6-10-19)21(27)25-18-7-11-20(12-8-18)31(28,29)26-22-23-15(3)13-16(4)24-22/h5-14H,1-4H3,(H,25,27)(H,23,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.9065 kcal/mol

Physical Properties
Molecular Weight: 440.524 g/mol	logS: -5.85289	SlogP: 3.93374	Reactive groups: 0

Topological Properties
Globularity: 0.037211	Sterimol/B1: 2.26279	Sterimol/B2: 3.3392	Sterimol/B3: 5.50286
Sterimol/B4: 7.73136	Sterimol/L: 20.5887

Surface and Volume Properties
Accessible surface: 709.859	Positive charged surface: 415.9	Negative charged surface: 293.959	Volume: 401.75
Hydrophobic surface: 523.687	Hydrophilic surface: 186.172

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.