MMsINC Database Search


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MMsINC code: MMs00218586

Type: Neutral
Formula: C₂₁H₂₁N₃O₄S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1cccnc1)c1ccccc1OC)c1ccc(cc1)C

InChI:

InChI=1/C21H21N3O4S/c1-16-9-11-18(12-10-16)29(26,27)24(19-7-3-4-8-20(19)28-2)15-21(25)23-17-6-5-13-22-14-17/h3-14H,15H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.228 kcal/mol

Physical Properties
Molecular Weight: 411.482 g/mol	logS: -4.38489	SlogP: 3.23262	Reactive groups: 0

Topological Properties
Globularity: 0.0890642	Sterimol/B1: 2.79794	Sterimol/B2: 3.90275	Sterimol/B3: 4.73631
Sterimol/B4: 9.27382	Sterimol/L: 17.9349

Surface and Volume Properties
Accessible surface: 642.693	Positive charged surface: 414.361	Negative charged surface: 228.332	Volume: 378.625
Hydrophobic surface: 548.761	Hydrophilic surface: 93.932

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.