MMsINC Database Search


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MMsINC code: MMs03498817

Type: Neutral
Formula: C₂₁H₂₁N₃O₄S

SMILES:

S(=O)(=O)(Nc1cc(ccc1)C)c1ccc(OCC(=O)NCc2cccnc2)cc1

InChI:

InChI=1/C21H21N3O4S/c1-16-4-2-6-18(12-16)24-29(26,27)20-9-7-19(8-10-20)28-15-21(25)23-14-17-5-3-11-22-13-17/h2-13,24H,14-15H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5451 kcal/mol

Physical Properties
Molecular Weight: 411.482 g/mol	logS: -4.25335	SlogP: 3.15242	Reactive groups: 0

Topological Properties
Globularity: 0.0701004	Sterimol/B1: 2.26362	Sterimol/B2: 2.34315	Sterimol/B3: 6.04857
Sterimol/B4: 8.63912	Sterimol/L: 17.9152

Surface and Volume Properties
Accessible surface: 701.729	Positive charged surface: 427.569	Negative charged surface: 274.16	Volume: 377
Hydrophobic surface: 539.807	Hydrophilic surface: 161.922

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.