MMsINC Database Search


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MMsINC code: MMs00282484

Type: Neutral
Formula: C₂₀H₂₁N₃O₃S₂

SMILES:

s1c2cc(NC(=O)CC)ccc2nc1SCC(=O)Nc1ccc(OCC)cc1

InChI:

InChI=1/C20H21N3O3S2/c1-3-18(24)22-14-7-10-16-17(11-14)28-20(23-16)27-12-19(25)21-13-5-8-15(9-6-13)26-4-2/h5-11H,3-4,12H2,1-2H3,(H,21,25)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5325 kcal/mol

Physical Properties
Molecular Weight: 415.538 g/mol	logS: -6.47837	SlogP: 4.7743	Reactive groups: 0

Topological Properties
Globularity: 0.00644587	Sterimol/B1: 2.50465	Sterimol/B2: 2.85572	Sterimol/B3: 3.5884
Sterimol/B4: 5.53756	Sterimol/L: 26.1812

Surface and Volume Properties
Accessible surface: 726.064	Positive charged surface: 437.987	Negative charged surface: 288.078	Volume: 379
Hydrophobic surface: 530.469	Hydrophilic surface: 195.595

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.