MMsINC Database Search


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MMsINC code: MMs01478424

Type: Neutral
Formula: C₂₂H₁₉N₃O₄S₂

SMILES:

s1c2cc(OC)ccc2nc1NC(=O)c1cc(S(=O)(=O)N(C)c2ccccc2)ccc1

InChI:

InChI=1/C22H19N3O4S2/c1-25(16-8-4-3-5-9-16)31(27,28)18-10-6-7-15(13-18)21(26)24-22-23-19-12-11-17(29-2)14-20(19)30-22/h3-14H,1-2H3,(H,23,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.9225 kcal/mol

Physical Properties
Molecular Weight: 453.543 g/mol	logS: -6.42952	SlogP: 4.3823	Reactive groups: 0

Topological Properties
Globularity: 0.027824	Sterimol/B1: 2.1959	Sterimol/B2: 3.62382	Sterimol/B3: 4.42289
Sterimol/B4: 7.88197	Sterimol/L: 22.5661

Surface and Volume Properties
Accessible surface: 707.681	Positive charged surface: 395.952	Negative charged surface: 311.729	Volume: 397.375
Hydrophobic surface: 572.237	Hydrophilic surface: 135.444

Pharmacophoric Properties
Hydrogen bond donors: 1	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.