MMsINC Database Search


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MMsINC code: MMs01845852

Type: Neutral
Formula: C₂₁H₂₁N₃O₄S

SMILES:

S(CC(=O)NCC(OCC)=O)C1=Nc2c(cccc2)C(=O)N1c1ccc(cc1)C

InChI:

InChI=1/C21H21N3O4S/c1-3-28-19(26)12-22-18(25)13-29-21-23-17-7-5-4-6-16(17)20(27)24(21)15-10-8-14(2)9-11-15/h4-11H,3,12-13H2,1-2H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.783 kcal/mol

Physical Properties
Molecular Weight: 411.482 g/mol	logS: -6.33903	SlogP: 3.05542	Reactive groups: 1

Topological Properties
Globularity: 0.0264396	Sterimol/B1: 3.62068	Sterimol/B2: 3.62574	Sterimol/B3: 6.50682
Sterimol/B4: 8.5478	Sterimol/L: 18.8775

Surface and Volume Properties
Accessible surface: 715.679	Positive charged surface: 454.079	Negative charged surface: 261.6	Volume: 381.625
Hydrophobic surface: 536.445	Hydrophilic surface: 179.234

Pharmacophoric Properties
Hydrogen bond donors: 1	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.