MMsINC Database Search


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MMsINC code: MMs00312209

Type: Neutral
Formula: C₂₀H₂₁N₃O₄S

SMILES:

S(CC(=O)Nc1cc(O)ccc1)C1=Nc2c(cccc2)C(=O)N1CCCOC

InChI:

InChI=1/C20H21N3O4S/c1-27-11-5-10-23-19(26)16-8-2-3-9-17(16)22-20(23)28-13-18(25)21-14-6-4-7-15(24)12-14/h2-4,6-9,12,24H,5,10-11,13H2,1H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1041 kcal/mol

Physical Properties
Molecular Weight: 399.471 g/mol	logS: -5.11219	SlogP: 3.2439	Reactive groups: 0

Topological Properties
Globularity: 0.0227096	Sterimol/B1: 2.02725	Sterimol/B2: 2.41932	Sterimol/B3: 3.88257
Sterimol/B4: 13.2536	Sterimol/L: 17.3748

Surface and Volume Properties
Accessible surface: 689.067	Positive charged surface: 459.971	Negative charged surface: 229.097	Volume: 365
Hydrophobic surface: 525.391	Hydrophilic surface: 163.676

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.