MMsINC Database Search


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MMsINC code: MMs01689443

Type: Neutral
Formula: C₂₁H₂₁N₃O₄S

SMILES:

S(=O)(=O)(NCc1ncccc1)c1cc(ccc1OC)C(=O)NCc1ccccc1

InChI:

InChI=1/C21H21N3O4S/c1-28-19-11-10-17(21(25)23-14-16-7-3-2-4-8-16)13-20(19)29(26,27)24-15-18-9-5-6-12-22-18/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)=63.8646 kcal/mol

Physical Properties
Molecular Weight: 411.482 g/mol	logS: -3.84995	SlogP: 3.0315	Reactive groups: 0

Topological Properties
Globularity: 0.0859151	Sterimol/B1: 1.969	Sterimol/B2: 2.85477	Sterimol/B3: 6.96124
Sterimol/B4: 7.55058	Sterimol/L: 20.3405

Surface and Volume Properties
Accessible surface: 695.497	Positive charged surface: 410.191	Negative charged surface: 285.306	Volume: 373.375
Hydrophobic surface: 551.74	Hydrophilic surface: 143.757

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.